Butyl ricinoleate

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017 August 22

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

Qualifier:

no guideline followed

Principles of method if other than guideline:

Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

GLP compliance:

no

Type of method:

other: Calculation MPBVP v1.43

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

SMILES : O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC

CHEM  : 9-Octadecanoic acid, 12-hydroxy-, R-(Z) -

MOL FOR: C22 H42 O3 

MOL WT : 354.58

------------------------ SUMMARY MPBVP v1.43 --------------------

 

 

Boiling Point: 420.08 deg C (Adapted Stein and Brown Method)

 

Melting Point: 147.61 deg C (Adapted Joback Method)

Melting Point: 131.62 deg C (Gold and Ogle Method)

Mean Melt Pt : 139.62 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 139.62 deg C (Mean Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 420.08 deg C (estimated))

 (Using MP: 139.62 deg C (estimated))

  VP: 3.11E-010 mm Hg (Antoine Method)

   : 4.14E-008 Pa (Antoine Method)

  VP: 3.3E-009 mm Hg (Modified Grain Method)

   : 4.41E-007 Pa (Modified Grain Method)

  VP: 4.1E-007 mm Hg (Mackay Method)

   : 5.46E-005 Pa (Mackay Method)

 Selected VP: 3.3E-009 mm Hg (Modified Grain Method)

       : 4.41E-007 Pa (Modified Grain Method)

 Subcooled liquid VP: 4.74E-008 mm Hg (25 deg C, Mod-Grain method)

           : 6.32E-006 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE  

-------+-----+--------------------+----------+---------

 Group | 2 | -CH3       |  21.98 |  43.96

 Group | 16 | -CH2-       |  24.22 | 387.52

 Group | 1 | >CH-       |  11.86 |  11.86

 Group | 2 | =CH-       |  27.95 |  55.90

 Group | 1 | -COO- (ester)   |  78.85 |  78.85

 Group | 1 | -OH (secondary)  |  80.63 |  80.63

  *  |   | Equation Constant |     | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 856.90

RESULT- corr | BOILING POINT in deg Kelvin | 693.24

       | BOILING POINT in deg C    | 420.08

-------------------------------------------------------

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE  

-------+-----+--------------------+----------+---------

 Group | 2 | -CH3       |  -5.10 | -10.20

 Group | 16 | -CH2-       |  11.27 | 180.32

 Group | 1 | >CH-       |  12.64 |  12.64

 Group | 2 | =CH-       |  8.73 |  17.46

 Group | 1 | -COO- (ester)   |  53.60 |  53.60

 Group | 1 | -OH (secondary)  |  44.45 |  44.45

  *  |   | Equation Constant |     | 122.50

=============+====================+==========+=========

  RESULT  | MELTING POINT in deg Kelvin | 420.77

       | MELTING POINT in deg C    | 147.61

-------------------------------------------------------

Conclusions:

The test substance was estimated to have a vapour pressure of 4.41e-7 Pa at 25 ˚C using MPBPVP v.1.43 in EPI-Suite v.4.11.

Description of key information

4.41e-7 Pa (est.)

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The test substance was estimated to have a vapour pressure of 4.41e-7 Pa at 25 ˚C using MPBPVP v.1.43 of EPI-Suite v.4.11..