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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from an well known and acknowledged tool. See below under ''attached background material section' for QPRF.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance is a UVCB with similar constituents, vapour pressure values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted average using the mole fractions.
Type of method:
other: Modified Grain Method
Key result
Test no.:
#1
Temp.:
ca. 25 °C
Vapour pressure:
ca. 1.27 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using MPBPWIN v.1.44
Key result
Test no.:
#2
Temp.:
ca. 95 °C
Vapour pressure:
ca. 894.15 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using MPBPWIN v.1.44
Key result
Test no.:
#3
Temp.:
ca. 120 °C
Vapour pressure:
ca. 4 186.1 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using MPBPWIN v.1.44

QSAR Prediction results

Chemical acronyms

% (w/w)

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

VP (Pa at 25˚C from EPISuite)

VP (Pa at 25˚C from EPISuite) * xi

Domain evaluation [1]

VP (Pa at 95˚C from EPISuite)

VP (Pa at 95˚C from EPISuite) * xi

Domain evaluation [1]

VP (Pa at 120˚C from EPISuite)

VP (Pa at 120˚C from EPISuite) * xi

Domain evaluation [1]

PETIA

26.5

0.3599

4.78E+00

1.27E+00

ID - MW, MP, VP and OD - BP

2.48E+03

8.93E+02

ID - MW, MP, VP and OD - BP

1.16E+04

4.17E+03

ID - MW, MP, VP and OD - BP

PETRA

25

0.2874

2.82E-03

7.05E-04

ID - MW, MP, VP and OD - BP

5.66

1.63E+00

ID - MW, MP, VP and OD - BP

39.5

1.14E+01

ID - MW, MP, VP and OD - BP

PETRA-PETIA

17

0.1058

1.11E-11

1.89E-12

ID - MW, MP and OD - BP, VP

2.26E-06

2.39E-07

ID - MW, MP and OD - BP, VP

5.68E-05

6.01E-06

ID - MW, MP and OD - BP, VP

PETRA-PEDIA

12

0.0815

8.60E-14

1.03E-14

ID - MW, MP and OD - BP, VP

8.93E-08

7.28E-09

ID - MW, MP and OD - BP, VP

3.44E-06

2.80E-07

ID - MW, MP and OD - BP, VP

PEDIA-PETIA

10

0.0747

9.96E-14

9.96E-15

ID - MW, MP and OD - BP, VP

1.13E-07

8.44E-09

ID - MW, MP and OD - BP, VP

4.44E-06

3.32E-07

ID - MW, MP and OD - BP, VP

PETRA-AA

9.5

0.0907

1.53E-05

1.45E-06

ID - MW, MP and OD - BP, VP

0.116

1.05E-02

ID - MW, MP, VP and OD - BP

1.2

1.09E-01

ID - MW, MP, VP and OD - BP

 

 

 

 

1.27

 

 

894.15

 

 

4186.10

 

 [1] As per the EPISuite help manual for MPBPWIN, the complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. However, the current applicability of the MPBPWIN methodology can be best described by its accuracy in predicting vapor pressure, which is based on the boiling point and melting point data apart from MW. Therefore, for the current domain evaluation, a Molecular weight (Training and validation dataset): 16.04 - 943.17 g/mol; Boiling point cut off (deg C): 226.85 deg C; Melting point cut off (deg C): 350 deg C; Vapour pressure cut off (Pa): 0.0001333 Pa have been used.


ID - In Domain, OD - Out Domain

BP - Boiling Point, MP - Melting Point, VP - Vapour pressure, MW - Molecular weight

VP (at 25 deg C) results
Experimental Database Structure Match:      
 Name    : Pentaerythrityl triacrylate      
 CAS Num : 003524-68-3      
 Exp MP (deg C): ---       
 Exp BP (deg C): 205-215       
 Exp VP (mm Hg): ---       
       
SMILES : C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C14 H18 O7  Training set    
MOL WT : 298.30 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 355.80 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  29.33 deg C (Adapted Joback Method)      
Melting Point:  94.09 deg C (Gold and Ogle Method)      
Mean Melt Pt :  61.71 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  40.12 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 205.00 deg C (exp database))      
 (Using MP: 40.12 deg C (estimated))      
   VP: 0.0437 mm Hg (Antoine Method)      
     : 5.83 Pa (Antoine Method)      
   VP: 0.0358 mm Hg (Modified Grain Method)      
     : 4.78 Pa (Modified Grain Method)      
   VP: 0.299 mm Hg (Mackay Method)      
     : 39.8 Pa (Mackay Method)      
 Selected VP: 0.0358 mm Hg (Modified Grain Method)      
            : 4.78 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 0.0491 mm Hg (25 deg C, Mod-Grain method)      
                    : 6.55 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 3 | =CH2             |  16.44 |  49.32      
 Group | 3 | =CH-             |  27.95 |  83.85      
 Group | 3 | -COO- (ester)    |  78.85 | 236.55      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 722.74      
RESULT- corr | BOILING POINT in deg Kelvin | 628.96      
            | BOILING POINT in deg C      | 355.80      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 3 | =CH2             |  -4.32 | -12.96      
 Group | 3 | =CH-             |   8.73 |  26.19      
 Group | 3 | -COO- (ester)    |  53.60 | 160.80      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 302.49      
            | MELTING POINT in deg C      |  29.33      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C17 H20 O8  Training set    
MOL WT : 352.34 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 372.47 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  42.89 deg C (Adapted Joback Method)      
Melting Point: 103.82 deg C (Gold and Ogle Method)      
Mean Melt Pt :  73.36 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  53.05 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 372.47 deg C (estimated))      
 (Using MP: 53.05 deg C (estimated))      
   VP: 7.2E-006 mm Hg (Antoine Method)      
     : 0.00096 Pa (Antoine Method)      
   VP: 2.12E-005 mm Hg (Modified Grain Method)      
     : 0.00282 Pa (Modified Grain Method)      
   VP: 4.1E-005 mm Hg (Mackay Method)      
     : 0.00546 Pa (Mackay Method)      
 Selected VP: 2.12E-005 mm Hg (Modified Grain Method)      
            : 0.00282 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 3.84E-005 mm Hg (25 deg C, Mod-Grain method)      
                    : 0.00512 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 4 | -COO- (ester)    |  78.85 | 315.40      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 757.52      
RESULT- corr | BOILING POINT in deg Kelvin | 645.63      
            | BOILING POINT in deg C      | 372.47      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 4 | -COO- (ester)    |  53.60 | 214.40      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 316.05      
            | MELTING POINT in deg C      |  42.89      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=      
        C)COC(=O)C=C      
CHEM  :       
MOL FOR: C31 H38 O15  Training set    
MOL WT : 650.64 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 612.17 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 348.79 deg C (Adapted Joback Method)      
Melting Point: 243.78 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.29 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 264.78 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 612.17 deg C (estimated))      
 (Using MP: 264.78 deg C (estimated))      
   VP: 5.65E-018 mm Hg (Antoine Method)      
     : 7.54E-016 Pa (Antoine Method)      
   VP: 8.34E-014 mm Hg (Modified Grain Method)      
     : 1.11E-011 Pa (Modified Grain Method)      
   VP: 3.18E-013 mm Hg (Mackay Method)      
     : 4.24E-011 Pa (Mackay Method)      
 Selected VP: 8.34E-014 mm Hg (Modified Grain Method)      
            : 1.11E-011 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 3.55E-011 mm Hg (25 deg C, Mod-Grain method)      
                    : 4.73E-009 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 6 | =CH2             |  16.44 |  98.64      
 Group | 6 | =CH-             |  27.95 | 167.70      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 7 | -COO- (ester)    |  78.85 | 551.95      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1257.83      
RESULT- corr | BOILING POINT in deg Kelvin | 885.33      
            | BOILING POINT in deg C      | 612.17      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 6 | =CH2             |  -4.32 | -25.92      
 Group | 6 | =CH-             |   8.73 |  52.38      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 7 | -COO- (ester)    |  53.60 | 375.20      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 621.95      
            | MELTING POINT in deg C      | 348.79      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(OCC(COC(=O)(C=C))(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)(C=C))CO)COC(=O      
        )C=C)C=C      
CHEM  :       
MOL FOR: C28 H36 O14  Training set    
MOL WT : 596.59 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 595.50 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 335.23 deg C (Adapted Joback Method)      
Melting Point: 234.05 deg C (Gold and Ogle Method)      
Mean Melt Pt : 284.64 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 254.29 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 595.50 deg C (estimated))      
 (Using MP: 254.29 deg C (estimated))      
   VP: 2.02E-020 mm Hg (Antoine Method)      
     : 2.69E-018 Pa (Antoine Method)      
   VP: 6.45E-016 mm Hg (Modified Grain Method)      
     : 8.6E-014 Pa (Modified Grain Method)      
   VP: 1.1E-012 mm Hg (Mackay Method)      
     : 1.47E-010 Pa (Mackay Method)      
 Selected VP: 6.45E-016 mm Hg (Modified Grain Method)      
            : 8.6E-014 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 2.04E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.71E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 5 | =CH2             |  16.44 |  82.20      
 Group | 5 | =CH-             |  27.95 | 139.75      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 6 | -COO- (ester)    |  78.85 | 473.10      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1223.05      
RESULT- corr | BOILING POINT in deg Kelvin | 868.66      
            | BOILING POINT in deg C      | 595.50      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 5 | =CH2             |  -4.32 | -21.60      
 Group | 5 | =CH-             |   8.73 |  43.65      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 6 | -COO- (ester)    |  53.60 | 321.60      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 608.39      
            | MELTING POINT in deg C      | 335.23      
-------------------------------------------------------      
       
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C25 H34 O13  Training set    
MOL WT : 542.54 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 578.84 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 321.67 deg C (Adapted Joback Method)      
Melting Point: 224.32 deg C (Gold and Ogle Method)      
Mean Melt Pt : 273.00 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 243.79 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 578.84 deg C (estimated))      
 (Using MP: 243.79 deg C (estimated))      
   VP: 4.99E-020 mm Hg (Antoine Method)      
     : 6.65E-018 Pa (Antoine Method)      
   VP: 7.47E-016 mm Hg (Modified Grain Method)      
     : 9.96E-014 Pa (Modified Grain Method)      
   VP: 3.81E-012 mm Hg (Mackay Method)      
     : 5.08E-010 Pa (Mackay Method)      
 Selected VP: 7.47E-016 mm Hg (Modified Grain Method)      
            : 9.96E-014 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 1.75E-013 mm Hg (25 deg C, Mod-Grain method)      
                    : 2.34E-011 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1188.27      
RESULT- corr | BOILING POINT in deg Kelvin | 852.00      
            | BOILING POINT in deg C      | 578.84      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 594.83      
            | MELTING POINT in deg C      | 321.67      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C20 H24 O10  Training set    
MOL WT : 424.41 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 433.45 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 119.03 deg C (Adapted Joback Method)      
Melting Point: 139.43 deg C (Gold and Ogle Method)      
Mean Melt Pt : 129.23 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 129.23 deg C (Mean Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 433.45 deg C (estimated))      
 (Using MP: 129.23 deg C (estimated))      
   VP: 1.19E-008 mm Hg (Antoine Method)      
     : 1.59E-006 Pa (Antoine Method)      
   VP: 1.14E-007 mm Hg (Modified Grain Method)      
     : 1.53E-005 Pa (Modified Grain Method)      
   VP: 2.45E-007 mm Hg (Mackay Method)      
     : 3.27E-005 Pa (Mackay Method)      
 Selected VP: 1.14E-007 mm Hg (Modified Grain Method)      
            : 1.53E-005 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 1.26E-006 mm Hg (25 deg C, Mod-Grain method)      
                    : 0.000168 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  24.22 | 145.32      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 884.81      
RESULT- corr | BOILING POINT in deg Kelvin | 706.61      
            | BOILING POINT in deg C      | 433.45      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  11.27 |  67.62      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 392.19      
            | MELTING POINT in deg C      | 119.03      
-------------------------------------------------------      

VP (at 95 deg C) results
Experimental Database Structure Match:      
 Name    : Pentaerythrityl triacrylate      
 CAS Num : 003524-68-3      
 Exp MP (deg C): ---       
 Exp BP (deg C): 205-215       
 Exp VP (mm Hg): ---       
       
SMILES : C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C14 H18 O7  Training set    
MOL WT : 298.30 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 355.80 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  29.33 deg C (Adapted Joback Method)      
Melting Point:  94.09 deg C (Gold and Ogle Method)      
Mean Melt Pt :  61.71 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  40.12 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 205.00 deg C (exp database))      
 (Using MP: 40.12 deg C (estimated))      
   VP: 21.3 mm Hg (Antoine Method)      
     : 2.84E+003 Pa (Antoine Method)      
   VP: 18.6 mm Hg (Modified Grain Method)      
     : 2.48E+003 Pa (Modified Grain Method)      
   VP: 64.8 mm Hg (Mackay Method)      
     : 8.64E+003 Pa (Mackay Method)      
 Selected VP: 18.6 mm Hg (Modified Grain Method)      
            : 2.48E+003 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 8.1 mm Hg (95 deg C, Mod-Grain method)      
                    : 1.08E+003 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 3 | =CH2             |  16.44 |  49.32      
 Group | 3 | =CH-             |  27.95 |  83.85      
 Group | 3 | -COO- (ester)    |  78.85 | 236.55      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 722.74      
RESULT- corr | BOILING POINT in deg Kelvin | 628.96      
            | BOILING POINT in deg C      | 355.80      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 3 | =CH2             |  -4.32 | -12.96      
 Group | 3 | =CH-             |   8.73 |  26.19      
 Group | 3 | -COO- (ester)    |  53.60 | 160.80      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 302.49      
            | MELTING POINT in deg C      |  29.33      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C17 H20 O8  Training set    
MOL WT : 352.34 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 372.47 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  42.89 deg C (Adapted Joback Method)      
Melting Point: 103.82 deg C (Gold and Ogle Method)      
Mean Melt Pt :  73.36 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  53.05 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 372.47 deg C (estimated))      
 (Using MP: 53.05 deg C (estimated))      
   VP: 0.0409 mm Hg (Antoine Method)      
     : 5.46 Pa (Antoine Method)      
   VP: 0.0425 mm Hg (Modified Grain Method)      
     : 5.66 Pa (Modified Grain Method)      
   VP: 0.0855 mm Hg (Mackay Method)      
     : 11.4 Pa (Mackay Method)      
 Selected VP: 0.0425 mm Hg (Modified Grain Method)      
            : 5.66 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 0.022 mm Hg (95 deg C, Mod-Grain method)      
                    : 2.94 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 4 | -COO- (ester)    |  78.85 | 315.40      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 757.52      
RESULT- corr | BOILING POINT in deg Kelvin | 645.63      
            | BOILING POINT in deg C      | 372.47      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 4 | -COO- (ester)    |  53.60 | 214.40      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 316.05      
            | MELTING POINT in deg C      |  42.89      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=      
        C)COC(=O)C=C      
CHEM  :       
MOL FOR: C31 H38 O15  Training set    
MOL WT : 650.64 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 612.17 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 348.79 deg C (Adapted Joback Method)      
Melting Point: 243.78 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.29 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 264.78 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 612.17 deg C (estimated))      
 (Using MP: 264.78 deg C (estimated))      
   VP: 9.47E-010 mm Hg (Antoine Method)      
     : 1.26E-007 Pa (Antoine Method)      
   VP: 1.7E-008 mm Hg (Modified Grain Method)      
     : 2.26E-006 Pa (Modified Grain Method)      
   VP: 4.34E-008 mm Hg (Mackay Method)      
     : 5.79E-006 Pa (Mackay Method)      
 Selected VP: 1.7E-008 mm Hg (Modified Grain Method)      
            : 2.26E-006 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 4.69E-007 mm Hg (95 deg C, Mod-Grain method)      
                    : 6.25E-005 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 6 | =CH2             |  16.44 |  98.64      
 Group | 6 | =CH-             |  27.95 | 167.70      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 7 | -COO- (ester)    |  78.85 | 551.95      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1257.83      
RESULT- corr | BOILING POINT in deg Kelvin | 885.33      
            | BOILING POINT in deg C      | 612.17      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 6 | =CH2             |  -4.32 | -25.92      
 Group | 6 | =CH-             |   8.73 |  52.38      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 7 | -COO- (ester)    |  53.60 | 375.20      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 621.95      
            | MELTING POINT in deg C      | 348.79      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(OCC(COC(=O)(C=C))(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)(C=C))CO)COC(=O      
        )C=C)C=C      
CHEM  :       
MOL FOR: C28 H36 O14  Training set    
MOL WT : 596.59 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 595.50 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 335.23 deg C (Adapted Joback Method)      
Melting Point: 234.05 deg C (Gold and Ogle Method)      
Mean Melt Pt : 284.64 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 254.29 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 595.50 deg C (estimated))      
 (Using MP: 254.29 deg C (estimated))      
   VP: 3.16E-011 mm Hg (Antoine Method)      
     : 4.21E-009 Pa (Antoine Method)      
   VP: 6.7E-010 mm Hg (Modified Grain Method)      
     : 8.93E-008 Pa (Modified Grain Method)      
   VP: 1.14E-007 mm Hg (Mackay Method)      
     : 1.53E-005 Pa (Mackay Method)      
 Selected VP: 6.7E-010 mm Hg (Modified Grain Method)      
            : 8.93E-008 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 1.48E-008 mm Hg (95 deg C, Mod-Grain method)      
                    : 1.97E-006 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 5 | =CH2             |  16.44 |  82.20      
 Group | 5 | =CH-             |  27.95 | 139.75      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 6 | -COO- (ester)    |  78.85 | 473.10      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1223.05      
RESULT- corr | BOILING POINT in deg Kelvin | 868.66      
            | BOILING POINT in deg C      | 595.50      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 5 | =CH2             |  -4.32 | -21.60      
 Group | 5 | =CH-             |   8.73 |  43.65      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 6 | -COO- (ester)    |  53.60 | 321.60      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 608.39      
            | MELTING POINT in deg C      | 335.23      
-------------------------------------------------------      
       
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C25 H34 O13  Training set    
MOL WT : 542.54 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 578.84 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 321.67 deg C (Adapted Joback Method)      
Melting Point: 224.32 deg C (Gold and Ogle Method)      
Mean Melt Pt : 273.00 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 243.79 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 578.84 deg C (estimated))      
 (Using MP: 243.79 deg C (estimated))      
   VP: 5.35E-011 mm Hg (Antoine Method)      
     : 7.13E-009 Pa (Antoine Method)      
   VP: 8.46E-010 mm Hg (Modified Grain Method)      
     : 1.13E-007 Pa (Modified Grain Method)      
   VP: 3E-007 mm Hg (Mackay Method)      
     : 4E-005 Pa (Mackay Method)      
 Selected VP: 8.46E-010 mm Hg (Modified Grain Method)      
            : 1.13E-007 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 1.49E-008 mm Hg (95 deg C, Mod-Grain method)      
                    : 1.99E-006 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1188.27      
RESULT- corr | BOILING POINT in deg Kelvin | 852.00      
            | BOILING POINT in deg C      | 578.84      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 594.83      
            | MELTING POINT in deg C      | 321.67      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C20 H24 O10  Training set    
MOL WT : 424.41 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 433.45 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 119.03 deg C (Adapted Joback Method)      
Melting Point: 139.43 deg C (Gold and Ogle Method)      
Mean Melt Pt : 129.23 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 129.23 deg C (Mean Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (95 deg C):      
 (Using BP: 433.45 deg C (estimated))      
 (Using MP: 129.23 deg C (estimated))      
   VP: 0.000601 mm Hg (Antoine Method)      
     : 0.0802 Pa (Antoine Method)      
   VP: 0.000873 mm Hg (Modified Grain Method)      
     : 0.116 Pa (Modified Grain Method)      
   VP: 0.00162 mm Hg (Mackay Method)      
     : 0.215 Pa (Mackay Method)      
 Selected VP: 0.000873 mm Hg (Modified Grain Method)      
            : 0.116 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 0.00159 mm Hg (95 deg C, Mod-Grain method)      
                    : 0.212 Pa (95 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  24.22 | 145.32      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 884.81      
RESULT- corr | BOILING POINT in deg Kelvin | 706.61      
            | BOILING POINT in deg C      | 433.45      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  11.27 |  67.62      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 392.19      
            | MELTING POINT in deg C      | 119.03      
-------------------------------------------------------      

VP (at 120 deg C) results
Experimental Database Structure Match:      
 Name    : Pentaerythrityl triacrylate      
 CAS Num : 003524-68-3      
 Exp MP (deg C): ---       
 Exp BP (deg C): 205-215       
 Exp VP (mm Hg): ---       
       
SMILES : C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C14 H18 O7  Training set    
MOL WT : 298.30 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 355.80 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  29.33 deg C (Adapted Joback Method)      
Melting Point:  94.09 deg C (Gold and Ogle Method)      
Mean Melt Pt :  61.71 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  40.12 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 205.00 deg C (exp database))      
 (Using MP: 40.12 deg C (estimated))      
   VP: 95.4 mm Hg (Antoine Method)      
     : 1.27E+004 Pa (Antoine Method)      
   VP: 87.3 mm Hg (Modified Grain Method)      
     : 1.16E+004 Pa (Modified Grain Method)      
   VP: 259 mm Hg (Mackay Method)      
     : 3.45E+004 Pa (Mackay Method)      
 Selected VP: 87.3 mm Hg (Modified Grain Method)      
            : 1.16E+004 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 30.1 mm Hg (120 deg C, Mod-Grain method)      
                    : 4.02E+003 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 3 | =CH2             |  16.44 |  49.32      
 Group | 3 | =CH-             |  27.95 |  83.85      
 Group | 3 | -COO- (ester)    |  78.85 | 236.55      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 722.74      
RESULT- corr | BOILING POINT in deg Kelvin | 628.96      
            | BOILING POINT in deg C      | 355.80      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 3 | =CH2             |  -4.32 | -12.96      
 Group | 3 | =CH-             |   8.73 |  26.19      
 Group | 3 | -COO- (ester)    |  53.60 | 160.80      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 302.49      
            | MELTING POINT in deg C      |  29.33      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C17 H20 O8  Training set    
MOL WT : 352.34 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 372.47 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point:  42.89 deg C (Adapted Joback Method)      
Melting Point: 103.82 deg C (Gold and Ogle Method)      
Mean Melt Pt :  73.36 deg C (Joback; Gold,Ogle Methods)      
 Selected MP:  53.05 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 372.47 deg C (estimated))      
 (Using MP: 53.05 deg C (estimated))      
   VP: 0.318 mm Hg (Antoine Method)      
     : 42.3 Pa (Antoine Method)      
   VP: 0.296 mm Hg (Modified Grain Method)      
     : 39.5 Pa (Modified Grain Method)      
   VP: 0.628 mm Hg (Mackay Method)      
     : 83.8 Pa (Mackay Method)      
 Selected VP: 0.296 mm Hg (Modified Grain Method)      
            : 39.5 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 0.117 mm Hg (120 deg C, Mod-Grain method)      
                    : 15.5 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  24.22 |  96.88      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 4 | -COO- (ester)    |  78.85 | 315.40      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 757.52      
RESULT- corr | BOILING POINT in deg Kelvin | 645.63      
            | BOILING POINT in deg C      | 372.47      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH2-            |  11.27 |  45.08      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 4 | -COO- (ester)    |  53.60 | 214.40      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 316.05      
            | MELTING POINT in deg C      |  42.89      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=      
        C)COC(=O)C=C      
CHEM  :       
MOL FOR: C31 H38 O15  Training set    
MOL WT : 650.64 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 612.17 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 348.79 deg C (Adapted Joback Method)      
Melting Point: 243.78 deg C (Gold and Ogle Method)      
Mean Melt Pt : 296.29 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 264.78 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 612.17 deg C (estimated))      
 (Using MP: 264.78 deg C (estimated))      
   VP: 6.54E-008 mm Hg (Antoine Method)      
     : 8.72E-006 Pa (Antoine Method)      
   VP: 4.26E-007 mm Hg (Modified Grain Method)      
     : 5.68E-005 Pa (Modified Grain Method)      
   VP: 9.89E-007 mm Hg (Mackay Method)      
     : 0.000132 Pa (Mackay Method)      
 Selected VP: 4.26E-007 mm Hg (Modified Grain Method)      
            : 5.68E-005 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 5.78E-006 mm Hg (120 deg C, Mod-Grain method)      
                    : 0.00077 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 6 | =CH2             |  16.44 |  98.64      
 Group | 6 | =CH-             |  27.95 | 167.70      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 7 | -COO- (ester)    |  78.85 | 551.95      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1257.83      
RESULT- corr | BOILING POINT in deg Kelvin | 885.33      
            | BOILING POINT in deg C      | 612.17      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 6 | =CH2             |  -4.32 | -25.92      
 Group | 6 | =CH-             |   8.73 |  52.38      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 7 | -COO- (ester)    |  53.60 | 375.20      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 621.95      
            | MELTING POINT in deg C      | 348.79      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : O=C(OCC(COC(=O)(C=C))(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)(C=C))CO)COC(=O      
        )C=C)C=C      
CHEM  :       
MOL FOR: C28 H36 O14  Training set    
MOL WT : 596.59 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 595.50 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 335.23 deg C (Adapted Joback Method)      
Melting Point: 234.05 deg C (Gold and Ogle Method)      
Mean Melt Pt : 284.64 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 254.29 deg C (Weighted Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 595.50 deg C (estimated))      
 (Using MP: 254.29 deg C (estimated))      
   VP: 3.65E-009 mm Hg (Antoine Method)      
     : 4.87E-007 Pa (Antoine Method)      
   VP: 2.58E-008 mm Hg (Modified Grain Method)      
     : 3.44E-006 Pa (Modified Grain Method)      
   VP: 2.42E-006 mm Hg (Mackay Method)      
     : 0.000323 Pa (Mackay Method)      
 Selected VP: 2.58E-008 mm Hg (Modified Grain Method)      
            : 3.44E-006 Pa (Modified Grain Method) VP 1.33E-4 Pa OD
 Subcooled liquid VP: 2.85E-007 mm Hg (120 deg C, Mod-Grain method)      
                    : 3.8E-005 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 5 | =CH2             |  16.44 |  82.20      
 Group | 5 | =CH-             |  27.95 | 139.75      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 6 | -COO- (ester)    |  78.85 | 473.10      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1223.05      
RESULT- corr | BOILING POINT in deg Kelvin | 868.66      
            | BOILING POINT in deg C      | 595.50      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 5 | =CH2             |  -4.32 | -21.60      
 Group | 5 | =CH-             |   8.73 |  43.65      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 6 | -COO- (ester)    |  53.60 | 321.60      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 608.39      
            | MELTING POINT in deg C      | 335.23      
-------------------------------------------------------      
       
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C25 H34 O13    Training set  
MOL WT : 542.54   MW 16.04
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 578.84 deg C (Adapted Stein and Brown Method)   BP (deg C) 226.85
       
Melting Point: 321.67 deg C (Adapted Joback Method)      
Melting Point: 224.32 deg C (Gold and Ogle Method)      
Mean Melt Pt : 273.00 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 243.79 deg C (Weighted Value)   MP (deg C) 350
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 578.84 deg C (estimated))      
 (Using MP: 243.79 deg C (estimated))      
   VP: 5.85E-009 mm Hg (Antoine Method)      
     : 7.8E-007 Pa (Antoine Method)      
   VP: 3.33E-008 mm Hg (Modified Grain Method)      
     : 4.44E-006 Pa (Modified Grain Method)      
   VP: 5.89E-006 mm Hg (Mackay Method)      
     : 0.000786 Pa (Mackay Method)      
 Selected VP: 3.33E-008 mm Hg (Modified Grain Method)      
            : 4.44E-006 Pa (Modified Grain Method)   VP 1.33E-4 Pa
 Subcooled liquid VP: 3.01E-007 mm Hg (120 deg C, Mod-Grain method)      
                    : 4.01E-005 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  24.22 | 242.20      
 Group | 2 | >C<              |   4.50 |   9.00      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 1 | -O- (nonring)    |  25.16 |  25.16      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Group | 2 | -OH (primary)    |  88.46 | 176.92      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1188.27      
RESULT- corr | BOILING POINT in deg Kelvin | 852.00      
            | BOILING POINT in deg C      | 578.84      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 10 | -CH2-            |  11.27 | 112.70      
 Group | 2 | >C<              |  46.43 |  92.86      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 1 | -O- (nonring)    |  22.23 |  22.23      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Group | 2 | -OH (primary)    |  44.45 |  88.90      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 594.83      
            | MELTING POINT in deg C      | 321.67      
-------------------------------------------------------      
       
       
Experimental Database Structure Match: no data      
       
SMILES : C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C20 H24 O10  Training set    
MOL WT : 424.41 MW 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.44 --------------------      
       
       
Boiling Point: 433.45 deg C (Adapted Stein and Brown Method) BP (deg C) 226.85 OD
       
Melting Point: 119.03 deg C (Adapted Joback Method)      
Melting Point: 139.43 deg C (Gold and Ogle Method)      
Mean Melt Pt : 129.23 deg C (Joback; Gold,Ogle Methods)      
 Selected MP: 129.23 deg C (Mean Value) MP (deg C) 350 ID
       
Vapor Pressure Estimations (120 deg C):      
 (Using BP: 433.45 deg C (estimated))      
 (Using MP: 129.23 deg C (estimated))      
   VP: 0.00786 mm Hg (Antoine Method)      
     : 1.05 Pa (Antoine Method)      
   VP: 0.00898 mm Hg (Modified Grain Method)      
     : 1.2 Pa (Modified Grain Method)      
   VP: 0.0162 mm Hg (Mackay Method)      
     : 2.16 Pa (Mackay Method)      
 Selected VP: 0.00898 mm Hg (Modified Grain Method)      
            : 1.2 Pa (Modified Grain Method) VP 1.33E-4 Pa ID
 Subcooled liquid VP: 0.0104 mm Hg (120 deg C, Mod-Grain method)      
                    : 1.39 Pa (120 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  24.22 | 145.32      
 Group | 1 | >C<              |   4.50 |   4.50      
 Group | 4 | =CH2             |  16.44 |  65.76      
 Group | 4 | =CH-             |  27.95 | 111.80      
 Group | 5 | -COO- (ester)    |  78.85 | 394.25      
 Corr | 1 | Diester-type     | -35.00 | -35.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 884.81      
RESULT- corr | BOILING POINT in deg Kelvin | 706.61      
            | BOILING POINT in deg C      | 433.45      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 6 | -CH2-            |  11.27 |  67.62      
 Group | 1 | >C<              |  46.43 |  46.43      
 Group | 4 | =CH2             |  -4.32 | -17.28      
 Group | 4 | =CH-             |   8.73 |  34.92      
 Group | 5 | -COO- (ester)    |  53.60 | 268.00      
 Corr | 1 | Diester-type     | -130.00 | -130.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 392.19      
            | MELTING POINT in deg C      | 119.03      
-------------------------------------------------------      
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.44 program (EPISuite v4.11), the VP values for the individual constituents of the test substance ranged from 9.96E-14 to 4.78 Pa (weighted average of 1.27 Pa) at 25°C; 8.93E-8 to 2480 Pa (weighted average of 894 Pa) at 95°C and 4.44E-6 to 11600 Pa (weighted average of 4186 Pa) at 120°C.

Executive summary:

The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents, vapour pressure values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted average using the mole fractions. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. Using the Modified Grain method of the MPBPWIN v1.44 program (EPISuite v4.11), the VP values for the individual constituents of the test substance ranged from 9.96E-14 to 4.78 Pa (weighted average of 1.27 Pa) at 25°C; 8.93E-8 to 2480 Pa (weighted average of 894 Pa) at 95°C and 4.44E-6 to 11600 Pa (weighted average of 4186 Pa) at 120°C (US EPA, 2019). Based on calculated value, the test substance is considered as having low volatility at room temperature (ECHA, 2017). The VP predictions are considered to be less accurate or reliable with restrictions, as not all constituents are falling into the applicability domain.

Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
2010
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: The study was conducted according to standard guidelines, in compliance with GLP. Results are however not reliable as the values were obtained at a temperature above the melting point of the test substance.
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
effusion method: by loss of weight or by trapping vaporisate
Temp.:
20 °C
Vapour pressure:
< 0 Pa
Remarks on result:
other: equivalent to < 1.00 x 10E-10 mm Hg

The weight loss of the test substance at 210, 220, 230 and 240°C was significantly lower than the weight loss of benzo(ghi)perylene, the reference substance, at the same temperatures. From this, it was concluded that the vapour pressure of the test substance is <1.33 x 10E-8 Pa, i.e. < 1.00 x 10 E-10 mm Hg.

Conclusions:
Under the conditions of the study, the vapour pressure of the test substance was < 1.33 x 10E-8 Pa, i.e. < 1.00 x 10 E-10 mm Hg at 20°C. Results are however not reliable as the values were obtained at a temperature above the melting point of the test substance.
Executive summary:

A study was performed to determine the vapour pressure of the test material according to OECD Guideline 104.

The vapour pressure was determined from the rate of evaporation of the test material under the isothermal thermogravimetric effusion method.

The weight loss of the test substance at 210, 220, 230 and 240°C was significantly lower than the weight loss of benzo(ghi)perylene, the reference substance, at the same temperatures. From this, it was concluded that the vapour pressure of the test substance is < 1.33 x 10E-8 Pa, i.e. < 1.00 x 10 E-10 mm Hg at 20°C.

Results are however not reliable as the values were obtained at a temperature above the melting point of the test substance.

Description of key information

The vapour pressure is 4.78 Pa at 25°C (QSAR estimation using MPBPWIN v.1.44 model of EPISuite v.4.11).

Key value for chemical safety assessment

Vapour pressure:
4.78 Pa
at the temperature of:
25 °C

Additional information

An experimental study was conducted to determine the vapour pressure of the test substance. However, the results were unreliable as the measurements were made at 190-250°C, temperatures where the substance was certainly decomposed/polymerised (see flash point summary). A QSAR determination was therefore made, based on the structure of the individual constituents. Using the Modified Grain method of the MPBPWIN v1.44 program (EPISuite v4.11), the VP values for the individual constituents of the test substance ranged from 9.96E-14 to 4.78 Pa (weighted average of 1.27 Pa) at 25°C; 8.93E-8 to 2480 Pa (weighted average of 894 Pa) at 95°C and 4.44E-6 to 11600 Pa (weighted average of 4186 Pa) at 120°C (US EPA, 2019). Based on calculated value, the test substance is considered as having low volatility at room temperature (ECHA, 2017).

Following a conservative approach, 4.78 Pa at 25 degrees has been selected for exposure assessment of scenarios at room temperature. VP values at higher temperatures are only used for relevant exposure scenarios with higher operating temperatures.