Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 201-224-3 | CAS number: 79-77-6
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
Data source
Reference
- Reference Type:
- other: Mackay calculation
- Title:
- Unnamed
- Year:
- 2 008
- Report date:
- 2008
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- v3.00
- Release year:
- 2 004
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- (E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
- EC Number:
- 201-224-3
- EC Name:
- (E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
- Cas Number:
- 79-77-6
- Molecular formula:
- C13H20O
- IUPAC Name:
- 4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
- Details on test material:
- - Name of test material (as cited in study report): 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,-(E)-
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 192.3 g/mol [1]
- Data temperature: 25 °C
- Water solubility: 0.169 g/m³ [2]
- Vapour pressure: 0.000072 [2]
- log Pow: 4.1 [3]
- Melting point: - 35 °C [4]
[1]: BASF SE (2008). Department of Product Safety, data assessment, unpublished calculation, SRC EPIWIN v3.12, 04 Feb 2008.
[2]: Fichan I., Larroche C. and Gros J.B. (1999), Water solubility, vapor pressure, and activity coefficients of terpenes and terpenoids, J. Chem. Eng. Data 44, 56-62
[3]: Givaudan (1994) Corporate Safety & Environmental Affairs, Partition coefficient n-octanol/water of IONONE BETA SYNT according to OECD Guideline No. 117, unpublished study, 02 Nov. 1994
[4]: Beilstein, Handbook (online), BRN 1909545, BPR 79-77-6, Pfizer & Co. US 2638483, 1951
Results and discussion
Percent distribution in media
- Air (%):
- 0.92
- Water (%):
- 32.42
- Soil (%):
- 32.27
- Sediment (%):
- 32.63
- Susp. sediment (%):
- 0.21
- Biota (%):
- 0.02
- Aerosol (%):
- 1.53
Applicant's summary and conclusion
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
