Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable calculation
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
Unnamed
Year:
2003
Report date:
2003

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I V 2.11 Model
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
3-cyano-3,5,5-trimethylcyclohexanone
EC Number:
411-490-4
EC Name:
3-cyano-3,5,5-trimethylcyclohexanone
Cas Number:
7027-11-4
Molecular formula:
C10 H15 N O
IUPAC Name:
3-cyano-3,5,5-trimethylcyclohexanone

Results and discussion

Percent distribution in media

Air (%):
0.9
Water (%):
98.7
Soil (%):
0.2
Sediment (%):
0.2

Any other information on results incl. tables

The calculation is based on the following physical and chemical properties:
- molecular mass: 165.24 g/mol
- data temperature: 25 °C
- log Kow: 1.4
- water-solubility: 2246 g/m3
- Henry´s law constant: 0.0257 Pa*m3/mol
- vapour pressure: 0.35 Pa
- melting point: 69.48 °C
(source: EPIWIN v3.10)

model parameter:
-          volume      density    org. C   fish lipid
           (m³)        (kg/m³)    (g/g)       (g/g)
air        6.0E+09     1.185    
water      7.0E+06     1000
soil       45000       1500       0.02
sediment   21000       1300       0.05               
susp. sed.    35       1500       0.167
fish           7       1000                   0.05
aerosole       0.12    1500

Applicant's summary and conclusion