1-(N,N-bis(2-ethylhexyl)aminomethyl)-1,2,4-triazole

Distribution modelling

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:

accepted calculation 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

Test material information

Constituent 1

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.