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EC number: 952-655-5 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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
- Conclusions:
- QSAR prediction (EPI SUITE integrated tool of QSAR toolbox v. 4.4) resulted in a negligible vapour pressure of the test substance.
Referenceopen allclose all
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.
QSAR result
QSAR result
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).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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