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Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
11 May 2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPISUITE
Release year:
2 012
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
Amines, C12-14-tert-alkyl
EC Number:
273-279-1
EC Name:
Amines, C12-14-tert-alkyl
Cas Number:
68955-53-3
Molecular formula:
C12H27N to C14H31N
IUPAC Name:
Amines, C12-14-tert-alkyl
Details on test material:
- Name of test material (as cited in study report): Amines, C12-14-tert-alkyl
-Smiles notation (if other than submission substance): CC(C)(C)CCCCCCCCCN

Study design

Environmental properties:
Molecular Wt: 199.38
Henry's LC : 0.000466 atm-m3/mole (HENRYWIN v3.20)
Log Kow: 5.14 (KOWWIN v1.68 )
Log Koc: 3.80 (KOCWIN v2.00)

Results and discussion

Percent distribution in media

Air (%):
0.404
Water (%):
10.1
Soil (%):
85.8
Sediment (%):
3.72

Applicant's summary and conclusion

Conclusions:
The environmentally relevant constituent of the test item is predicted to partition mainly to soil (approximately 85.8 %).
Executive summary:

Distribution of the environmentally relevant constituent of the test material was calculated using a Level III Fugacity Model. The substance is predicted to partition mainly to soil (approximately 85.8 %).