Registration Dossier
Registration Dossier
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EC number: 606-014-9 | CAS number: 18402-86-3
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- 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
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
- Principles of method if other than guideline:
- The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite 4.1 was used. This software uses the Antoine method, the Modified Grain method and the Mackay method to caluclate the vapour pressure
Test material
- Reference substance name:
- (E)-3,5-dimethylhex-3-en-2-one
- EC Number:
- 606-014-9
- Cas Number:
- 18402-86-3
- Molecular formula:
- C8H14O
- IUPAC Name:
- (E)-3,5-dimethylhex-3-en-2-one
- Reference substance name:
- (E)-3,4-dimethylhex-4-en-2-one
- Cas Number:
- 20685-50-1
- Molecular formula:
- C8H14O
- IUPAC Name:
- (E)-3,4-dimethylhex-4-en-2-one
- Reference substance name:
- 3,5-dimethylhex-4-en-2-one
- Cas Number:
- 36616-77-0
- Molecular formula:
- C8H14O
- IUPAC Name:
- 3,5-dimethylhex-4-en-2-one
- Test material form:
- liquid
Constituent 1
impurity 1
impurity 2
Results and discussion
Vapour pressureopen allclose all
- Temp.:
- 20 °C
- Vapour pressure:
- 474 Pa
- Temp.:
- 25 °C
- Vapour pressure:
- 684 Pa
Applicant's summary and conclusion
- Conclusions:
- The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite 4.1 was used to calculate the vapour pressure of the main constituent of Secodemone.
This software uses the Antoine method, the Modified Grain method and the Mackay method to caluclate the vapour pressure. These QSAR methods are proposed for that purpose in the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7a: Endpoint specific guidance, Version 5.0, December 2016, when testing is not possible. THe software automatically selects the best applicable method(s), the mean of the Antoine and Grain methods in the present case. Temperature of 20 °C and 25 °C were manually entered for calculation. The results were:
Vapour Pressure (20°C) = 474 Pa (Mean of Antoine and Grain methods);
Vapour Pressure (25°C) = 684 Pa (Mean of Antoine and Grain methods)
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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