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Environmental fate & pathways

Distribution modelling

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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:
2013
Report date:
2013

Materials and methods

Model:
calculation according to Mackay, Level I
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
Bis(2-ethylhexyl)amine
EC Number:
203-372-4
EC Name:
Bis(2-ethylhexyl)amine
Cas Number:
106-20-7
Molecular formula:
C16H35N
IUPAC Name:
2-ethyl-N-(2-ethylhexyl)hexan-1-amine
Details on test material:
- Name of test material (as cited in study report): 1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-
- Analytical purity: pure substance

Study design

Test substance input data:
- Molar mass: 241.46 g/mol (EPIWin)
- Water solubility: 14 mg/L (OXEA, 2010; report no. AN-ASB 0496)
- Vapour pressure: 0.38 Pa (at 25 °C; BASF SE, 2013, study No. 11L00538)
- log Pow: 7.3 (pH 7.5, 25 °C; OXEA, 2010; report no. AN-ASB 0496)
- Melting point: -89 °C (OXEA, 2011; report no. 20091001101151)

Results and discussion

Percent distribution in media

Air (%):
0.071
Water (%):
0.031
Soil (%):
49.5
Sediment (%):
50
Susp. sediment (%):
0.321
Biota (%):
0.031
Aerosol (%):
0

Any other information on results incl. tables

The data refer to the uncharged molecule (calculated pKa value: 10.59). Over time, the uncharged substance will preferentially distribute into the compartment sediment (50.0%) and soil (49.5%).

However, since the model does not consider the ionic form of the molecule at environmental relevant pH conditions (5 -9), the model may underestimate distribution into water.

Applicant's summary and conclusion