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EC number: 947-269-9 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 mm Hg
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 7.0X10-4 mm Hg at 25°C (0,0933 Pa) is cited for benzoic acid.
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Temp.:
- 25 °C
- Vapour pressure:
- 0.094 mm Hg
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 0.094 mm Hg at 25°C (12,53 Pa) is cited for benzyl alcohol.
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2003
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 2.24x10 -4 mm Hg at 25°C (0.0299 Pa) is cited for benzyl benzoate.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-02-14
- 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:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: O=C(OCc1ccccc1)C=Cc2ccccc2
- Temp.:
- 25 °C
- Vapour pressure:
- 0.013 Pa
- Remarks on result:
- other:
- Remarks:
- Modified Grain Method (9.86E-005 mm Hg)
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 0.0132 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-02-14
- 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:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: CC(=CCCC(=CCCC(C)(C=C)O)C)C
- Temp.:
- 25 °C
- Vapour pressure:
- 0.079 Pa
- Remarks on result:
- other:
- Remarks:
- Selected value: Mean of Antoine & Grain Methods) (0.000592 mm Hg)
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 0.0789 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-02-14
- 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:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: O=C(O)/C=C/c1ccccc1
- Temp.:
- 25 °C
- Vapour pressure:
- 0.021 Pa
- Remarks on result:
- other:
- Remarks:
- Modified Grain Method (0.000161 mm Hg)
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be 0.0215 Pa at 25°C.
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
- Endpoint:
- vapour pressure
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 1.18X10-4 mm Hg at 25°C (0,0157 Pa) is cited for vanillin.
Referenceopen allclose all
The Molecular Weight of the test substance (238.29) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)
In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.
The Molecular Weight of the test substance (222.37) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)
In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.
The Molecular Weight of the test substance (148.16) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)
In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.
Description of key information
Vapour pressure of known components of the substance ranging between 0.0132 and 12.53 Pa.
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a natural complex substance (NCS). It is a mixture of several constituents, but seven of them represent the identity of this substance and are used in the substance identity profile (SIP) and in the boundary composition (see point 1.2).
Therefore a Weight of Evidence approach was considered and the vapour pressure of these 7 known constituents of the substance was gathered (literature data or QSAR estimations).
Literature provided data and QSAR estimations for 7 known constituents of the substance:
- trans-cinnamic acid Vp ca 0.0215 Pa (EPISuite),
- benzoic acid Vp ca 0.0933 Pa,
- vanillin Vp ca 0.0157 Pa,
- benzyl benzoate Vp ca 0.0299 Pa,
- benzyl cinnamate Vp ca 0.0132 Pa (EPISuite ),
- benzyl alcohol Vp ca 12.53 Pa,
- nerolidol Vp ca 0.0789 Pa (EPISuite)
As no CSA is required for the tonnage band of concern, no key value was retained.
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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