2-aminoethyldiisopropylamine

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

Justification for type of information:

1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Data source

Reference

Reference Type:

other: Mackay Level I calculation

Title:

Unnamed

Year:

2017

Report date:

2017

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

Test material information

Constituent 1

Reference substance name:

2-aminoethyldiisopropylamine

EC Number:

204-447-4

EC Name:

2-aminoethyldiisopropylamine

Cas Number:

121-05-1

Molecular formula:

C8H20N2

IUPAC Name:

2-aminoethyldiisopropylamine

Study design

Test substance input data:

- Molar mass: 144.26 g/mol (EPISuite v4.11)
- Data temperature: 20 °C (EPISuite v4.11)
- Water solubility: ): 1E+006 (BASF SE, study no. 15L00541, 2016, measured @20°C and 23°C)
- Vapour pressure: 0.781 (BASF SE, study no. 15L00541, 2016, measured @20°C)
- log Pow: 1.07 (BASF AG, report no. 93P11293, 1993; @pH 10.6)
- Melting point: -30.00 (BASF SE, study no. 15L00541, 2016)

Environmental properties:

see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):

0.5

Water (%):

99.3

Soil (%):

0.1

Sediment (%):

0.1

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment Water (99.3%) and slightly into the compartment air (0.5%). The data refer to the uncharged molecule (calculated pKa value: 9.96) The substance will be ionized at lower environmentally pH, so the distribution into water may be underestimated.