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EC number: 220-482-8 | CAS number: 2781-11-5
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:
- 2022
- 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:
- 1. SOFTWARE
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
MPBPVP (v1.44) contained in EPI Suite (v4.11)
Melting Point (MP), Boiling Point (BP), Vapor Pressure (VP)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The SMILES notation for the substance was used in the model O=P(OCC)(OCC)CN(CCO)CCO as well as the experimental decomposition point of 150 °C (Kremer, 2018) for the substance. Based on the same study (Kremer, 2018) melting point temperature was set to -90 °C as melting point is not required for liquids.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Explanation of how the model fulfils the OECD principles for (Q)SAR model validation included within the attached QPRF document.
5. APPLICABILITY DOMAIN
Assessment of whether the substance is within the applicability domain is documented within the attached QPRF document.
6. ADEQUACY OF THE RESULT
Explanation of how the prediction fits the purpose of classification and labelling and/or risk assessment is documented within the attached QPRF document. - Guideline:
- other: REACH guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version: The Estimation Program Interface (EPI) Suite v4.11. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- Model(s) used: MPBPWIN (v1.44) for estimating the vapour pressure of organic compounds.
- Model description: see field 'Attached justification'.
- Justification of QSAR prediction: see field 'Attached justification'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - SMILES: O=P(OCC)(OCC)CN(CCO)CCO
- Experimental decomposition point: 150 °C (Kremer, 2018)
- Melting point: -90 °C (Kremer, 2018) - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 141 Pa
- Remarks on result:
- other: Key vapour pressure value selected by the model is the mean value of Antione and Modified Grain Methods.
- Conclusions:
- Key vapour pressure value selected by the model is the mean value of Antoine and Modified Grain Methods: 141 Pa (25 °C).
- Executive summary:
The predicted value in accordance with the mean of Antoine and modified Grain methods is considered suitable for regulatory purpose.
The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the vapour pressure endpoint.
Key vapour pressure value determined by the model is 141 Pa (25 °C).
Reference
Estimated vapour pressure of the substance with experimental data included in the model are:
- Antoine Method: VP = 156 Pa (1.17 mm Hg)
- Modified Grain Method: VP = 126 Pa (0.942 mm Hg).
- Mackay Method: VP = 711 Pa (5.33 mm Hg)
The VP selected by the model is the mean value of Antoine and Modified Grain Methods: 141 Pa (25°C).
See attached QPRF for further details.
Description of key information
The predicted value in accordance with the mean of Antoine and modified Grain methods is considered suitable for regulatory purpose.
The assessment indicates that the prediction is suitable for the regulatory conclusion to fulfil the REACH data requirement for the vapour pressure endpoint.
Key vapour pressure value determined by the model is 141 Pa (25 °C).
Key value for chemical safety assessment
- Vapour pressure:
- 141 Pa
- at the temperature of:
- 25 °C
Additional information
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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