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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

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:
2008
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

Constituent 1
Chemical structure
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)-

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 Department of Product Safety, data assessment, unpublished calculation, SRC EPIWIN v3.12, 04 Feb 2008.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& Environmental Affairs, Partition coefficient n-octanol/water of IONONE BETA SYNT according to OECD Guideline No. 117, unpublished study, 02 Nov. 1994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