Registration Dossier
Registration Dossier
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EC number: 250-657-4 | CAS number: 31499-72-6
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite 4.1 was used to calculate the vapour pressure of Dihydro Ionone Alpha.
This software uses the Antoine method, the Modified Grain method and the Mackay method to calculate 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 6.0, July 2017, when testing is not possible.
The software automatically selects the best applicable menthods, the Modified Grain method in the present case.
Temparatures of 20°C, 25°C and 50°C were manually entered for calculation.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite 4.1 was used to calculate the vapour pressure of Dihydro Ionone Alpha.
This software uses the Antoine method, the Modified Grain method and the Mackay method to calculate the vapour pressure.
The software automatically selects the best applicable menthods, the Modified Grain method in the present case.
Temperatures of 20°C, 25°C and 50°C were manually entered for calculation. - GLP compliance:
- no
Test material
- Reference substance name:
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
- EC Number:
- 250-657-4
- EC Name:
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
- Cas Number:
- 31499-72-6
- Molecular formula:
- C13H22O
- IUPAC Name:
- 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
- Reference substance name:
- 4-(2,2-dimethyl-6-methylenecyclohexyl)butan-2-one
- EC Number:
- 237-283-7
- EC Name:
- 4-(2,2-dimethyl-6-methylenecyclohexyl)butan-2-one
- Cas Number:
- 13720-12-2
- Molecular formula:
- C13H22O
- IUPAC Name:
- 4-(2,2-dimethyl-6-methylenecyclohexyl)butan-2-one
- Test material form:
- liquid
Constituent 1
impurity 1
Results and discussion
Vapour pressureopen allclose all
- Key result
- Test no.:
- #1
- Temp.:
- 20 °C
- Vapour pressure:
- 1.83 Pa
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- 3.14 Pa
- Test no.:
- #3
- Temp.:
- 50 °C
- Vapour pressure:
- 35.4 Pa
Applicant's summary and conclusion
- Conclusions:
- Vapour pressure (20°C) =1.83 Pa (Modified Grain Method)
Vapour Pressure (25°C)= 3.14 Pa (Modified Grain Method)
Vapour Pressure (50°C)= 35.4 Pa (Modified Grain Method)
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