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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Study period:
2010-03-18
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Self-made, equivalent to Level I V. 2.11 with standard settings
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
3,3,5-trimethylcyclohexan-1-one
EC Number:
212-855-9
EC Name:
3,3,5-trimethylcyclohexan-1-one
Cas Number:
873-94-9
Molecular formula:
C9H16O
IUPAC Name:
3,3,5-trimethylcyclohexan-1-one
Details on test material:
3,3,5-Trimethylcyclohexanone of Evonik Degussa GmbH, batch no. 120S090731 of 31 July 2009, purity > 99 %.

Study design

Test substance input data:
Molecular weight: 140.23 g/mol
log Kow: 2.60
Vapour pressure: 60 Pa
Water solubility: 3.16 g/l
Melting point: -11.7 °C
Environmental properties:
Air: 6 000 000 000 m³, 1.206 kg/m³
Water: 7 000 000 m³, 1000 kg/m³
Soil: 45 000 m³, 1500 kg/m³, 2 % OC
Sediment: 21 000 m³, 1300 kg/m³, 5 % OC
Susp. sediment: 35 m³, 1500 kg/m³, 16.7 % OC
Fish: 7 m³, 1000 kg/m³, 5 % fat
Aerosol: 0.12 m³, 1500 kg/m³

Temperature: 20 °C

Results and discussion

Percent distribution in media

Air (%):
46.792
Water (%):
49.973
Soil (%):
1.603
Sediment (%):
1.621
Susp. sediment (%):
0.01
Biota (%):
0.001
Aerosol (%):
0

Applicant's summary and conclusion

Conclusions:
According to a Mackay Level I model calculation the main target compartments for 3,3,5-trimethylcyclohexanone will be the hydrosphere (50.0 %) and the atmosphere (46.8 %), followed by sediment and soil (1.6 % each).
Executive summary:

According to a Mackay Level I model calculation the main target compartments for 3,3,5-trimethylcyclohexanone will be the hydrosphere (50.0 %) and the atmosphere (46.8 %), followed by sediment and soil (1.6 % each).