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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method

Data source

Reference
Reference Type:
other: Mackay calculation
Title:
Unnamed
Year:
2014
Report date:
2014

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Version 3.0
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-ethyl-N,N-bis(2-ethylhexyl)hexylamine
EC Number:
217-461-0
EC Name:
2-ethyl-N,N-bis(2-ethylhexyl)hexylamine
Cas Number:
1860-26-0
Molecular formula:
C24H51N
IUPAC Name:
2-ethyl-N,N-bis(2-ethylhexyl)hexylamine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 353.68 g/mol
- Data temperature: 25 °C
- Water solubility: 0.002 g/m³ (measured; BASF SE, 2010; report no. 09L00246)
- Vapour pressure: 5.11E-04 Pa (@ 20 °C; measured; BASF SE, 2010; no. 09L00246)
- log Pow: 10.13 (estimated; KOWWIN v1.68; EPISuite v4.11; BASF SE, 2014)
- Melting point: -94 °C (observed glass transition; BASF SE, 2010; report no. 09L00246)
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Air (%):
0.002
Water (%):
0
Soil (%):
49.5
Sediment (%):
50.1
Susp. sediment (%):
0.322
Biota (%):
0.03
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment sediment (50.1%) and into the compartment soil (49.5%). The substance will be slightly distribute into the compartments biota (0.03%), suspended sediment (0.3%) and air (0.02%). The substance will be ionized at lower environmentally pH, so the distribution into water may be appropriate. The data refer to the uncharged molecule (calculated pKa value: 10.4, SPARC On-Line Calculator)

Applicant's summary and conclusion

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