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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE

SPARC

2. MODEL (incl. version number)

Calculation with use of SPARC online calculator v 4.6, molecular volume model for estimation of density (University of Georgia, http://archemcalc.com/sparc/).

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Main constituents of substance:
- Dodecyl oleate, CAS No. 36078-10-1: CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC
- Tetradecyl oleate, CAS No. 22393-85-7: CCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC and
- Tetradecyl myristate, CAS No. 3234-85-3: CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"

5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"

6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables"
Principles of method if other than guideline:
Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure (University of Georgia, http://archemcalc.com/sparc/).
GLP compliance:
no
Type of method:
other: QSAR
Key result
Temp.:
20 °C
Vapour pressure:
0 Pa

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables of Test Material Section.

Conclusions:
QSAR prediction (SPARC online calculator v. 4.6) resulted in a negligible vapour pressure of the test substance.
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE

EPISUITE (integrated in QSAR Toolbox v 4.4)

2. MODEL (incl. version number)

Calculation with use of QSAR Toolbox v. 4.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Main constituent of substance:
- Dodecyl oleate, CAS No. 36078-10-1: CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"

5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"

6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables"
Principles of method if other than guideline:
Calculation with use of EPISUITE intgrated tool of QSAR Toolbox v. 4.4
GLP compliance:
no
Type of method:
other: QSAR
Key result
Temp.:
20 °C
Vapour pressure:
0 mm Hg
Temp.:
20 °C
Vapour pressure:
0 Pa

QSAR result

Conclusions:
QSAR prediction (EPI SUITE integrated tool of QSAR toolbox v. 4.4) resulted in a negligible vapour pressure of the test substance.
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE

EPISUITE (integrated in QSAR Toolbox v 4.4)

2. MODEL (incl. version number)

Calculation with use of QSAR Toolbox v. 4.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Main constituent of substance:
- Dodecyl oleate, CAS No. 22393-85-7 CCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"

5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"

6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables"
Principles of method if other than guideline:
Calculation with use of EPISUITE intgrated tool of QSAR Toolbox v. 4.4
GLP compliance:
no
Type of method:
other: QSAR
Key result
Temp.:
20 °C
Vapour pressure:
0 mm Hg
Temp.:
20 °C
Vapour pressure:
0 Pa

QSAR result

Conclusions:
QSAR prediction (EPI SUITE integrated tool of QSAR toolbox v. 4.4) resulted in a negligible vapour pressure of the test substance.

Description of key information

Main Constituents of Cocoyl olivate, C18 unsaturated, C12 -14 (even numbered) alkyl esters are:

- Dodecyl oleate; CAS No. 36078-10-1, vapour pressure: 0 Pa

- and Tetradecyl oleate; CAS No. 22393-85-7, vapour pressure: 0 Pa

Based on the available data derived from the main constituents the vapour pressure is consedered to be 0 Pa.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
20 °C

Additional information

The vapour pressure (0 Pa at 20 °C) of the main constituents of the substance was determined by QSAR calculation with EPISUITE and SPARC (v4.6).