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EC number: 946-882-9 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- MPBPVP by EPI Suite v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2016
- 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
- Remarks:
- MPBPVP by EPI Suite v4.1 software
- Justification for type of information:
- No experimental data available. The validity of the model has been evaluated in accordance with the OECD validation principles (OECD, 2004; Worth et al, 2005; OECD, 2007). See attached report.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Version / remarks:
- calculation method
- Deviations:
- no
- Principles of method if other than guideline:
- QSAR: Vapor Pressure estimations performed by MPBPWIN are based on the calculation method of Grain, which uses boiling point (862°C at 1013 hPa) for the calculation.
- GLP compliance:
- no
- Remarks:
- computer model
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- 3,5,5 trimethylhexanoic acid hexaesters of Dipentaerythritol
SMILE CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT : 1095.65 - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- not measured/tested
- Conclusions:
- Estimated vapour pressure is close to 0 Pa (Modified Grain Method)
Vapour pressure of the susbtance is considered insignificant - Executive summary:
Estimated vapour pressure is close to 0 Pa using modified grain method (EPI Suite v4.1 software)
Vapour pressure of the substance is considered insignificant
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Version / remarks:
- calculation method
- Deviations:
- no
- Principles of method if other than guideline:
- QSAR: Vapor Pressure estimations performed by MPBPWIN are based on the calculation method of Grain, which uses boiling point (862°C at 1013 hPa) for the calculation.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- not measured/tested
- Conclusions:
- Estimated vapour pressure is close to 0 Pa using modified grain method (EPI Suite v4.1 software)
Vapour pressure of the susbtance is considered insignificant - Executive summary:
Estimated vapour pressure is close to 0 Pa using modified grain method (EPI Suite v4.1 software)
Vapour pressure of the substance is considered insignificant
Referenceopen allclose all
Description of key information
Modeling was conducted to evaluate the vapor pressure of one of the main constituents of the test substance, 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol, according to EPI SUITE (MPBPWIN). It is expected that the substance has a negligible vapour pressure
Modeling was conducted to evaluate the vapour pressure of a second main constituent of the test substance, hexaesters of dipentaerythritol (with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid), according to EPI SUITE (MPBPWIN). It is expected that the substance has a negligible vapour pressure.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
Based on QSAR estimations, the test substance has a vapour pressure close to 0 Pa.
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