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EC number: 701-463-8 | CAS number: -
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:
- Run on 2018-04-04
- 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:
- 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.
- GLP compliance:
- no
- Remarks:
- Not relevant.
- Other quality assurance:
- other: Not relevant.
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Input :
- SMILE notation of dimer beta-pinene : CC1=CCC(CC1)C(C)(C)C2=CCC(CC2)C(C)(C)C
- Experimental boiling point at 101.3 kPa : 291.8 °C - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.722 Pa
- Remarks on result:
- other: 0.00542 mm Hg
- Remarks:
- Subcooled liquid Vp based on Modified Grain Method
- Conclusions:
- The vapour pressure of the test substance is estimated to be 0.722 Pa at 25°C.
- Executive summary:
The vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
It is estimated to be 0.722 Pa at 25°C.
Reference
The Molecular Weight of the test substance (274.5) 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
The vapour pressure of the substance has been estimated by QSAR using the modified Grain method for subcooled liquid implemented in
Epi Suite (v4.10) MBPVP software.
The vapour pressure of Terpenic Oligomers is 0.722 Pa.
Key value for chemical safety assessment
- Vapour pressure:
- 0.722 Pa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
The SMILE notation of dimer beta-pinene and measured boiling point of Terpenic Oligomers were used as input for calculation.
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