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Registration Dossier
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EC number: 830-217-3 | CAS number: 1393932-71-2
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- other: QSAR prediction using EPISUITE software (MPBPWIN v1.43).
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Antoine Method
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Antoine Method
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Modified Grain Method
- Key result
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Modified Grain Method
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Mackay Method
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Calculated by Mackay Method
- Conclusions:
- The estimated vapor pressure of di-TMPTTA using EPISUITE software (MPBPWIN v1.43) is 0.0000013 Pa at 20 °C (i.e., mean of Antoine, Grain and Mackay methods).
- Executive summary:
The vapour pressure of di-TMPTTA was estimated by calculation with EPISUITE software (MPBPWIN v1.43). Based on the results obtained from this software, the mean vapour pressure was determined to be 0.0000013 Pa at 20 °C (i.e., mean of Antoine, Grain and Mackay methods) (Jeuniaux, 2012).
- 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 (varying mainly in the number of acrylates TMP backbone as well as adduct formation) vapour pressure values were predicted for the individual constituents 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:
- < 0 Pa
- Remarks on result:
- other: Vapour pressure estimations of all individual constituents using MPBPWIN v.1.44
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.44 program (EPISuite v4.11), the VP values ranged from 3.89E-26 to 2.84E-06 Pa at 25°C, leading to a weighted average value of 1.55E-6 Pa for the test substance. Considering the likelihood of increased prediction errors for very low VP values below 1.33E-4 Pa, which is the case for the test substance, the individual and weighted average VP values are generically as less than the cut-off i.e., <1.33 E-4 Pa
- 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 (varying mainly in the number of acrylates TMP backbone as well as adduct formation) vapour pressure values were predicted for the individual constituents 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. The VP values ranged from 3.89E-26 to 2.84E-06 Pa at 25°C leading to a weighted average value of 1.55E-6 Pa for the test substance (US EPA, 2018). Based on calculated value, the test substance is considered as having low volatility property (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. Further, considering the likelihood of increased prediction errors for very low VP values below 1.33E-4 Pa, which is the case for the test substance, the individual and weighted average VP values were presented generically as less than the cut-off i.e., <1.33 E-4 Pa, still suggesting low volatility potential.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) vapour pressure values were predicted for the individual constituents followed by the determination of an overall weighted average using the mole fractions.
- Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0.071 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using T.E.S.T v.4.2.1
- Conclusions:
- Using the FDA Consensus method of the T.E.S.T. v4.2.1 program, the VP values ranged from 2.95E-09 to 1.33E-01 Pa at 25 degrees leading to a weighted average value of 7.14E-02 Pa for the test substance.
- Executive summary:
The vapour pressure (VP) value for the test substance were estimated using the Consensus method of the T.E.S.T. v4.2.1 program. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) vapour pressure values were predicted for the individual constituents 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. The VP values ranged from 2.95E-09 to 1.33E-01 Pa at 25 degrees leading to a weighted average value of 7.14E-02 Pa for the test substance (US EPA, 2018). Based on calculated value, the test substance is considered as having low volatility property (ECHA, 2017). The VP predictions are considered to be less accurate or reliable with restrictions, as the mean absolute error (MAE) values for all constituents were not below the value for the entire test set.
Referenceopen allclose all
Results and discussions
Estimated VP calculated methods |
VP @ 25°C (Pa) |
VP @ 20°C (Pa) |
Antoine Method |
1,8.10-7 |
5,4.10-8 |
Modified Grain Method |
2,8.10-6 |
1,2.10-6 |
Mackay Method |
6,5.10-6 |
2,8.10-6 |
QSAR Prediction results
Constituent (acronyms) |
Boundary composition (% w/w)* |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
VP (Pa) MPBPWIN v1.43 |
Est VP *xi |
Domain evaluation |
di-TMPTTA |
20-70 |
0.54 |
2.84E-06 |
1.52E-06 |
ID - MW, MP and OD – BP, VP |
dimer di-TMPTA + di-TMPTTA |
0-15 |
0.08 |
5.11E-17 |
4.06E-18 |
ID - MW, MP and OD – BP, VP |
di-TMPTA |
2-40 |
0.14 |
1.42E-07 |
2.00E-08 |
ID - MW, MP and OD – BP, VP |
di-TMPTTA + AA |
0-15 |
0.11 |
1.89E-08 |
2.04E-09 |
ID - MW, MP and OD – BP, VP |
dimer di-TMPTA + di-TMPTA |
0-12 |
0.04 |
4.81E-20 |
1.70E-21 |
ID - MW, MP and OD – BP, VP |
dimer di-TMPTA + di-TMPTTA + AA |
0-10 |
0.03 |
8.44E-19 |
2.58E-20 |
ID - MW, MP and OD – BP, VP |
Trimer AA |
0-10 |
0.02 |
3.89E-26 |
8.75E-28 |
ID - MW, MP and OD – BP, VP |
di-TMPDA |
0-14 |
0.03 |
2.37E-07 |
7.69E-09 |
ID - MW, MP and OD – BP, VP |
dimer di-TMPTA + di-TMPDA |
0-10 |
0.02 |
3.43E-20 |
5.17E-22 |
ID - MW, MP and OD – BP, VP |
Trimer AA + AA |
0-5 |
0.01 |
3.89E-26 |
4.71E-28 |
ID - MW, MP and OD – BP, VP |
di-TMPTA + AA |
0-5 |
0.02 |
4.75E-10 |
1.08E-11 |
ID - MW, MP and OD – BP, VP |
di-TMPMA |
0-5 |
0.02 |
4.11E-08 |
7.44E-10 |
ID - MW, MP and OD – BP, VP |
Weighted average |
1.47E-06 |
|
|||
[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 | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C24 H34 O9 | ||
| MOL WT : 466.53 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 454.15 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 146.43 deg C (Adapted Joback Method) | ||
| Melting Point: 151.52 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 148.97 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 148.97 deg C (Mean Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 454.15 deg C (estimated)) | OD | 226.85 |
| (Using MP: 148.97 deg C (estimated)) | ID | 350 |
| VP: 1.31E-009 mm Hg (Antoine Method) | ||
| : 1.75E-007 Pa (Antoine Method) | ||
| VP: 2.13E-008 mm Hg (Modified Grain Method) | ||
| : 2.84E-006 Pa (Modified Grain Method) | ||
| VP: 4.84E-008 mm Hg (Mackay Method) | ||
| : 6.45E-006 Pa (Mackay Method) | ||
| Selected VP: 2.13E-008 mm Hg (Modified Grain Method) | ||
| : 2.84E-006 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 3.88E-007 mm Hg (25 deg C, Mod-Grain method) | ||
| : 5.17E-005 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||
| Group | 8 | -CH2- | 24.22 | 193.76 | ||
| 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 | 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 | 928.02 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 727.31 | ||
| | BOILING POINT in deg C | 454.15 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||
| Group | 8 | -CH2- | 11.27 | 90.16 | ||
| 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 | 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 | 419.59 | ||
| | MELTING POINT in deg C | 146.43 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC( | ||
| CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C45 H66 O17 | ||
| MOL WT : 879.02 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 775.54 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 339.18 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 344.51 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 341.31 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 775.54 deg C (estimated)) | OD | 226.85 |
| (Using MP: 341.31 deg C (estimated)) | ID | 350 |
| VP: 4.52E-030 mm Hg (Antoine Method) | ||
| : 6.02E-028 Pa (Antoine Method) | ||
| VP: 3.83E-019 mm Hg (Modified Grain Method) | ||
| : 5.11E-017 Pa (Modified Grain Method) | ||
| VP: 2.22E-018 mm Hg (Mackay Method) | ||
| : 2.96E-016 Pa (Mackay Method) | ||
| Selected VP: 3.83E-019 mm Hg (Modified Grain Method) | ||
| : 5.11E-017 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.52E-015 mm Hg (25 deg C, Mod-Grain method) | ||
| : 2.03E-013 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | 21.98 | 87.92 | ||
| Group | 18 | -CH2- | 24.22 | 435.96 | ||
| Group | 4 | >C< | 4.50 | 18.00 | ||
| Group | 6 | =CH2 | 16.44 | 98.64 | ||
| Group | 6 | =CH- | 27.95 | 167.70 | ||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | ||
| 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 | 1598.83 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1048.70 | ||
| | BOILING POINT in deg C | 775.54 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | -5.10 | -20.40 | ||
| Group | 18 | -CH2- | 11.27 | 202.86 | ||
| Group | 4 | >C< | 46.43 | 185.72 | ||
| Group | 6 | =CH2 | -4.32 | -25.92 | ||
| Group | 6 | =CH- | 8.73 | 52.38 | ||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | ||
| 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 | 829.03 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C21 H32 O8 | ||
| MOL WT : 412.48 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 437.49 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 132.87 deg C (Adapted Joback Method) | ||
| Melting Point: 141.79 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 137.33 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 137.33 deg C (Mean Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 437.49 deg C (estimated)) | OD | 226.85 |
| (Using MP: 137.33 deg C (estimated)) | ID | 350 |
| VP: 6.18E-011 mm Hg (Antoine Method) | ||
| : 8.23E-009 Pa (Antoine Method) | ||
| VP: 1.06E-009 mm Hg (Modified Grain Method) | ||
| : 1.42E-007 Pa (Modified Grain Method) | ||
| VP: 1.62E-007 mm Hg (Mackay Method) | ||
| : 2.16E-005 Pa (Mackay Method) | ||
| Selected VP: 1.06E-009 mm Hg (Modified Grain Method) | ||
| : 1.42E-007 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.44E-008 mm Hg (25 deg C, Mod-Grain method) | ||
| : 1.92E-006 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||
| Group | 8 | -CH2- | 24.22 | 193.76 | ||
| Group | 2 | >C< | 4.50 | 9.00 | ||
| Group | 3 | =CH2 | 16.44 | 49.32 | ||
| Group | 3 | =CH- | 27.95 | 83.85 | ||
| Group | 1 | -O- (nonring) | 25.16 | 25.16 | ||
| 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 | 893.24 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 710.65 | ||
| | BOILING POINT in deg C | 437.49 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||
| Group | 8 | -CH2- | 11.27 | 90.16 | ||
| Group | 2 | >C< | 46.43 | 92.86 | ||
| Group | 3 | =CH2 | -4.32 | -12.96 | ||
| Group | 3 | =CH- | 8.73 | 26.19 | ||
| Group | 1 | -O- (nonring) | 22.23 | 22.23 | ||
| 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 | 406.03 | ||
| | MELTING POINT in deg C | 132.87 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C27 H38 O11 | ||
| MOL WT : 538.60 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 515.14 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 222.57 deg C (Adapted Joback Method) | ||
| Melting Point: 187.13 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 204.85 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 204.85 deg C (Mean Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 515.14 deg C (estimated)) | OD | 226.85 |
| (Using MP: 204.85 deg C (estimated)) | ID | 350 |
| VP: 1.21E-012 mm Hg (Antoine Method) | ||
| : 1.62E-010 Pa (Antoine Method) | ||
| VP: 1.42E-010 mm Hg (Modified Grain Method) | ||
| : 1.89E-008 Pa (Modified Grain Method) | ||
| VP: 4.01E-010 mm Hg (Mackay Method) | ||
| : 5.35E-008 Pa (Mackay Method) | ||
| Selected VP: 1.42E-010 mm Hg (Modified Grain Method) | ||
| : 1.89E-008 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.13E-008 mm Hg (25 deg C, Mod-Grain method) | ||
| : 1.51E-006 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||
| 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 | ||
| Corr | 1 | Diester-type | -35.00 | -35.00 | ||
| * | | Equation Constant | | 198.18 | ||
| =============+====================+==========+========= | ||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1055.31 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 788.30 | ||
| | BOILING POINT in deg C | 515.14 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||
| 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 | ||
| Corr | 1 | Diester-type | -130.00 | -130.00 | ||
| * | | Equation Constant | | 122.50 | ||
| =============+====================+==========+========= | ||
| RESULT | MELTING POINT in deg Kelvin | 495.73 | ||
| | MELTING POINT in deg C | 222.57 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC( | ||
| =O)C=C)COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C42 H64 O16 | ||
| MOL WT : 824.97 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 758.88 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 329.45 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 339.64 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 333.52 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 758.88 deg C (estimated)) | OD | 226.85 |
| (Using MP: 333.52 deg C (estimated)) | ID | 350 |
| VP: 3.22E-034 mm Hg (Antoine Method) | ||
| : 4.29E-032 Pa (Antoine Method) | ||
| VP: 3.61E-022 mm Hg (Modified Grain Method) | ||
| : 4.81E-020 Pa (Modified Grain Method) | ||
| VP: 7.6E-018 mm Hg (Mackay Method) | ||
| : 1.01E-015 Pa (Mackay Method) | ||
| Selected VP: 3.61E-022 mm Hg (Modified Grain Method) | ||
| : 4.81E-020 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.14E-018 mm Hg (25 deg C, Mod-Grain method) | ||
| : 1.52E-016 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | 21.98 | 87.92 | ||
| Group | 18 | -CH2- | 24.22 | 435.96 | ||
| Group | 4 | >C< | 4.50 | 18.00 | ||
| Group | 5 | =CH2 | 16.44 | 82.20 | ||
| Group | 5 | =CH- | 27.95 | 139.75 | ||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | ||
| 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 | 1564.05 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1032.04 | ||
| | BOILING POINT in deg C | 758.88 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | -5.10 | -20.40 | ||
| Group | 18 | -CH2- | 11.27 | 202.86 | ||
| Group | 4 | >C< | 46.43 | 185.72 | ||
| Group | 5 | =CH2 | -4.32 | -21.60 | ||
| Group | 5 | =CH- | 8.73 | 43.65 | ||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | ||
| 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 | 815.47 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C= | ||
| C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C48 H70 O19 | ||
| MOL WT : 951.08 | OD | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 836.52 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 349.84 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 836.52 deg C (estimated)) | OD | 226.85 |
| (Using MP: 349.84 deg C (estimated)) | ID | 350 |
| VP: 4.79E-036 mm Hg (Antoine Method) | ||
| : 6.39E-034 Pa (Antoine Method) | ||
| VP: 6.33E-021 mm Hg (Modified Grain Method) | ||
| : 8.44E-019 Pa (Modified Grain Method) | ||
| VP: 3.73E-020 mm Hg (Mackay Method) | ||
| : 4.98E-018 Pa (Mackay Method) | ||
| Selected VP: 6.33E-021 mm Hg (Modified Grain Method) | ||
| : 8.44E-019 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 3.24E-017 mm Hg (25 deg C, Mod-Grain method) | ||
| : 4.32E-015 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | 21.98 | 87.92 | ||
| Group | 20 | -CH2- | 24.22 | 484.40 | ||
| Group | 4 | >C< | 4.50 | 18.00 | ||
| Group | 6 | =CH2 | 16.44 | 98.64 | ||
| Group | 6 | =CH- | 27.95 | 167.70 | ||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | ||
| Group | 8 | -COO- (ester) | 78.85 | 630.80 | ||
| Corr | 1 | Diester-type | -35.00 | -35.00 | ||
| * | | Equation Constant | | 198.18 | ||
| =============+====================+==========+========= | ||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1726.12 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1109.68 | ||
| | BOILING POINT in deg C | 836.52 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | -5.10 | -20.40 | ||
| Group | 20 | -CH2- | 11.27 | 225.40 | ||
| Group | 4 | >C< | 46.43 | 185.72 | ||
| Group | 6 | =CH2 | -4.32 | -25.92 | ||
| Group | 6 | =CH- | 8.73 | 52.38 | ||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | ||
| Group | 8 | -COO- (ester) | 53.60 | 428.80 | ||
| Corr | 1 | Diester-type | -130.00 | -130.00 | ||
| * | | Equation Constant | | 122.50 | ||
| =============+====================+==========+========= | ||
| RESULT | MELTING POINT in deg Kelvin | 905.17 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | ||
| C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O | ||
| )C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C66 H98 O25 | ||
| MOL WT : 1291.50 | OD | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 1096.92 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 349.84 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 1096.92 deg C (estimated)) | OD | 226.85 |
| (Using MP: 349.84 deg C (estimated)) | ID | 350 |
| VP: 9.79E-089 mm Hg (Antoine Method) | ||
| : 0 Pa (Antoine Method) | ||
| VP: 2.92E-028 mm Hg (Modified Grain Method) | ||
| : 3.89E-026 Pa (Modified Grain Method) | ||
| VP: 1.34E-027 mm Hg (Mackay Method) | ||
| : 1.78E-025 Pa (Mackay Method) | ||
| Selected VP: 2.92E-028 mm Hg (Modified Grain Method) | ||
| : 3.89E-026 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.5E-024 mm Hg (25 deg C, Mod-Grain method) | ||
| : 1.99E-022 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 6 | -CH3 | 21.98 | 131.88 | ||
| Group | 28 | -CH2- | 24.22 | 678.16 | ||
| Group | 6 | >C< | 4.50 | 27.00 | ||
| Group | 8 | =CH2 | 16.44 | 131.52 | ||
| Group | 8 | =CH- | 27.95 | 223.60 | ||
| Group | 5 | -O- (nonring) | 25.16 | 125.80 | ||
| Group | 10 | -COO- (ester) | 78.85 | 788.50 | ||
| Corr | 1 | Diester-type | -35.00 | -35.00 | ||
| * | | Equation Constant | | 198.18 | ||
| =============+====================+==========+========= | ||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2269.64 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1370.08 | ||
| | BOILING POINT in deg C | 1096.92 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 6 | -CH3 | -5.10 | -30.60 | ||
| Group | 28 | -CH2- | 11.27 | 315.56 | ||
| Group | 6 | >C< | 46.43 | 278.58 | ||
| Group | 8 | =CH2 | -4.32 | -34.56 | ||
| Group | 8 | =CH- | 8.73 | 69.84 | ||
| Group | 5 | -O- (nonring) | 22.23 | 111.15 | ||
| Group | 10 | -COO- (ester) | 53.60 | 536.00 | ||
| Corr | 1 | Diester-type | -130.00 | -130.00 | ||
| * | | Equation Constant | | 122.50 | ||
| =============+====================+==========+========= | ||
| RESULT | MELTING POINT in deg Kelvin | 1238.47 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | ||
| C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O | ||
| )C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C66 H98 O25 | ||
| MOL WT : 1291.50 | OD | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 1096.92 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 349.84 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 1096.92 deg C (estimated)) | OD | 226.85 |
| (Using MP: 349.84 deg C (estimated)) | ID | 350 |
| VP: 9.79E-089 mm Hg (Antoine Method) | ||
| : 0 Pa (Antoine Method) | ||
| VP: 2.92E-028 mm Hg (Modified Grain Method) | ||
| : 3.89E-026 Pa (Modified Grain Method) | ||
| VP: 1.34E-027 mm Hg (Mackay Method) | ||
| : 1.78E-025 Pa (Mackay Method) | ||
| Selected VP: 2.92E-028 mm Hg (Modified Grain Method) | ||
| : 3.89E-026 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.5E-024 mm Hg (25 deg C, Mod-Grain method) | ||
| : 1.99E-022 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 6 | -CH3 | 21.98 | 131.88 | ||
| Group | 28 | -CH2- | 24.22 | 678.16 | ||
| Group | 6 | >C< | 4.50 | 27.00 | ||
| Group | 8 | =CH2 | 16.44 | 131.52 | ||
| Group | 8 | =CH- | 27.95 | 223.60 | ||
| Group | 5 | -O- (nonring) | 25.16 | 125.80 | ||
| Group | 10 | -COO- (ester) | 78.85 | 788.50 | ||
| Corr | 1 | Diester-type | -35.00 | -35.00 | ||
| * | | Equation Constant | | 198.18 | ||
| =============+====================+==========+========= | ||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 2269.64 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1370.08 | ||
| | BOILING POINT in deg C | 1096.92 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 6 | -CH3 | -5.10 | -30.60 | ||
| Group | 28 | -CH2- | 11.27 | 315.56 | ||
| Group | 6 | >C< | 46.43 | 278.58 | ||
| Group | 8 | =CH2 | -4.32 | -34.56 | ||
| Group | 8 | =CH- | 8.73 | 69.84 | ||
| Group | 5 | -O- (nonring) | 22.23 | 111.15 | ||
| Group | 10 | -COO- (ester) | 53.60 | 536.00 | ||
| Corr | 1 | Diester-type | -130.00 | -130.00 | ||
| * | | Equation Constant | | 122.50 | ||
| =============+====================+==========+========= | ||
| RESULT | MELTING POINT in deg Kelvin | 1238.47 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C18 H30 O7 | ||
| MOL WT : 358.44 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 420.83 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 119.31 deg C (Adapted Joback Method) | ||
| Melting Point: 132.06 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 125.68 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 125.68 deg C (Mean Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 420.83 deg C (estimated)) | OD | 226.85 |
| (Using MP: 125.68 deg C (estimated)) | ID | 350 |
| VP: 1.49E-010 mm Hg (Antoine Method) | ||
| : 1.99E-008 Pa (Antoine Method) | ||
| VP: 1.78E-009 mm Hg (Modified Grain Method) | ||
| : 2.37E-007 Pa (Modified Grain Method) | ||
| VP: 5.4E-007 mm Hg (Mackay Method) | ||
| : 7.2E-005 Pa (Mackay Method) | ||
| Selected VP: 1.78E-009 mm Hg (Modified Grain Method) | ||
| : 2.37E-007 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 1.79E-008 mm Hg (25 deg C, Mod-Grain method) | ||
| : 2.39E-006 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | 21.98 | 43.96 | ||
| Group | 8 | -CH2- | 24.22 | 193.76 | ||
| Group | 2 | >C< | 4.50 | 9.00 | ||
| Group | 2 | =CH2 | 16.44 | 32.88 | ||
| Group | 2 | =CH- | 27.95 | 55.90 | ||
| Group | 1 | -O- (nonring) | 25.16 | 25.16 | ||
| Group | 2 | -COO- (ester) | 78.85 | 157.70 | ||
| 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 | 858.46 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 693.99 | ||
| | BOILING POINT in deg C | 420.83 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 2 | -CH3 | -5.10 | -10.20 | ||
| Group | 8 | -CH2- | 11.27 | 90.16 | ||
| Group | 2 | >C< | 46.43 | 92.86 | ||
| Group | 2 | =CH2 | -4.32 | -8.64 | ||
| Group | 2 | =CH- | 8.73 | 17.46 | ||
| Group | 1 | -O- (nonring) | 22.23 | 22.23 | ||
| Group | 2 | -COO- (ester) | 53.60 | 107.20 | ||
| 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 | 392.47 | ||
| | MELTING POINT in deg C | 119.31 | ||
| ------------------------------------------------------- | ||
| Experimental Database Structure Match: no data | ||
| SMILES : CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)C | ||
| OC(=O)C=C)COC(=O)C=C | ||
| CHEM : | ||
| MOL FOR: C39 H62 O15 | ||
| MOL WT : 770.92 | ID | 16.04 - 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | ||
| Boiling Point: 742.21 deg C (Adapted Stein and Brown Method) | ||
| Melting Point: 349.84 deg C (Adapted Joback Method) | ||
| Melting Point: 319.72 deg C (Gold and Ogle Method) | ||
| Mean Melt Pt : 334.78 deg C (Joback; Gold,Ogle Methods) | ||
| Selected MP: 325.74 deg C (Weighted Value) | ||
| Vapor Pressure Estimations (25 deg C): | ||
| (Using BP: 742.21 deg C (estimated)) | OD | 226.85 |
| (Using MP: 325.74 deg C (estimated)) | ID | 350 |
| VP: 9.83E-034 mm Hg (Antoine Method) | ||
| : 1.31E-031 Pa (Antoine Method) | ||
| VP: 2.58E-022 mm Hg (Modified Grain Method) | ||
| : 3.43E-020 Pa (Modified Grain Method) | ||
| VP: 2.59E-017 mm Hg (Mackay Method) | ||
| : 3.45E-015 Pa (Mackay Method) | ||
| Selected VP: 2.58E-022 mm Hg (Modified Grain Method) | ||
| : 3.43E-020 Pa (Modified Grain Method) | ID | 1.33E-04 |
| Subcooled liquid VP: 6.44E-019 mm Hg (25 deg C, Mod-Grain method) | ||
| : 8.58E-017 Pa (25 deg C, Mod-Grain method) | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | 21.98 | 87.92 | ||
| Group | 18 | -CH2- | 24.22 | 435.96 | ||
| Group | 4 | >C< | 4.50 | 18.00 | ||
| Group | 4 | =CH2 | 16.44 | 65.76 | ||
| Group | 4 | =CH- | 27.95 | 111.80 | ||
| Group | 3 | -O- (nonring) | 25.16 | 75.48 | ||
| 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 | 1529.27 | ||
| RESULT- corr | BOILING POINT in deg Kelvin | 1015.37 | ||
| | BOILING POINT in deg C | 742.21 | ||
| ------------------------------------------------------- | ||
| -------+-----+--------------------+----------+--------- | ||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | ||
| -------+-----+--------------------+----------+--------- | ||
| Group | 4 | -CH3 | -5.10 | -20.40 | ||
| Group | 18 | -CH2- | 11.27 | 202.86 | ||
| Group | 4 | >C< | 46.43 | 185.72 | ||
| Group | 4 | =CH2 | -4.32 | -17.28 | ||
| Group | 4 | =CH- | 8.73 | 34.92 | ||
| Group | 3 | -O- (nonring) | 22.23 | 66.69 | ||
| 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 | 801.91 | ||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| | MELTING POINT in deg C | 349.84 | ||
| ------------------------------------------------------- | ||
QSAR TEST results
Constituent (acronyms) |
Boundary composition (% w/w) |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
T.E.S.T VP Consensus method (mmHg) v4.2.1 |
T.E.S.T VP (Pa) |
T.E.S.T VP (Pa) *xi |
Domain evaluation[1] |
Domain evaluation |
|
di-TMPTTA |
20-70 |
0.54 |
9.97E-04 |
1.33E-01 |
7.12E-02 |
0.36 and 0.25 |
ID - Training and experimental dataset |
|
dimer di-TMPTA + di-TMPTTA |
0-15 |
0.08 |
no prediction could be made |
- |
- |
- |
- |
|
di-TMPTA |
2-40 |
0.14 |
5.53E-05 |
7.37E-03 |
1.04E-03 |
0.40 and 0.25 |
ID - Training and experimental dataset |
|
di-TMPTTA + AA |
0-15 |
0.11 |
1.28E-04 |
1.71E-02 |
1.84E-03 |
0.19 and 0.25 |
ID - Training and experimental dataset |
|
dimer di-TMPTA + di-TMPTA |
0-12 |
0.04 |
3.33E-08 |
4.44E-06 |
1.56E-07 |
0.68 and 0.51 |
OD - Training and experimental dataset |
|
dimer di-TMPTA + di-TMPTTA + AA |
0-10 |
0.03 |
4.99E-09 |
6.65E-07 |
2.03E-08 |
0.51 and 0.51 |
OD - Training and experimental dataset |
|
Trimer AA |
0-10 |
0.02 |
2.21E-11 |
2.95E-09 |
6.62E-11 |
0.10 and 0.43 |
OD - Training and ID - experimental dataset |
|
di-TMPDA |
0-14 |
0.03 |
1.80E-05 |
2.40E-03 |
7.79E-05 |
0.46 and 0.32 |
ID - Training and experimental dataset |
|
dimer di-TMPTA + di-TMPDA |
0-10 |
0.02 |
9.50E-07 |
1.27E-04 |
1.91E-06 |
0.66 and 0.49 |
OD - Training and experimental dataset |
|
Trimer AA + AA |
0 -5 |
0.01 |
no prediction could be made |
|
- |
- |
- |
|
| di-TMPTA + AA | 0 -5 | 0.02 | 0.000372 | 4.96E-2 |
1.13E-03 |
0.46 and 0.5 |
OD - Training and ID - experimental dataset |
|
di-TMPMA |
0 -5 |
0.02 |
0.0000049 |
6.53E-04 |
1.18E-05 |
0.5 and 0.58 |
OD - Training and experimental dataset |
|
Weighted average (WA) |
|
|
|
|
7.14E-02 Pa |
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[1] As per the T.E.S.T Guide, currently no definition of model domain is available. However, confidence in predicted value is increased, if the MAE (mean absolute error) values for similar chemicals (≥0.5) is lower or equal to the MAE for the external and training dataset, which were determined to be 0.47 and 0.40, respectively.
For detailed results, kindly refer the attached background material section.
Description of key information
Vapour pressure was predicted using QSAR models of EPI Suite and US EPA T.E.S.T (US EPA, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
Predicted VP from MPBPWIN v.1.44 of EPiSuite v.4.11: VP range: 3.89E-26 to 2.84E-06 Pa at 25°C; weighted average: 1.47E-06 Pa at 25°C. Considering the likelihood of prediction errors for very low VP values below the cut-off of 1.33E-4 Pa in EPISuite, the individual and weighted average VP values were presented generically as less than the cut-off i.e., <1.33 E-4 Pa.
di-TMPTTA predictions at higher temperatures: 8.13E-05 Pa at 40°C; 3.18E-04 Pa at 60°C;1.03E-03 Pa at 70°C
Predicted VP from US EPA T.E.S.T v.4.2.1: VP range: 2.95E-09 to 1.33E-01 Pa at 25°C; weighted average: 0.07 Pa at 25°C.
Based on the individual or weighted average VP predictions from EPISuite and T.E.S.T, the test substance is overall considered to have low volatility. The individual prediction for the most volatile constituent, di-TMPTTA, which is also the major constituent of the test substance present at 20-70%, has been considered, to represent the worst case scenario. However, given that the test substance has operating conditions at higher temperatures (such as 60 and 70°C), and that the T.E.S.T QSAR model only allows prediction at 25°C, the individual VP predictions for di-TMPTTA at 25°C and higher temperatures from EPISuite, has been considered further for risk assessment.
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