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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).