2-[2-(dimethylamino)ethoxy]ethanol

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

2019

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

Title:

Unnamed

Year:

2019

Report date:

2019

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-[2-(dimethylamino)ethoxy]ethanol

EC Number:

216-940-1

EC Name:

2-[2-(dimethylamino)ethoxy]ethanol

Cas Number:

1704-62-7

Molecular formula:

C6H15NO2

IUPAC Name:

2-[2-(dimethylamino)ethoxy]ethan-1-ol

Study design

Test substance input data:

- Molar mass: 133.19 g/mol
- Data temperature: 20 °C (BASF AG, 2005, rep. no.: 079.5)
- Water solubility: 1000000 mg/L (Harlan, 2012, rep. no.: 41202877)
- Vapour pressure: 11 Pa (BASF AG, 2005, rep. no.: 079.5)
- log Pow: -0.78 (Harlan, OECD 107, 2012, rep. no.: 41202877)
- Melting point: -20 °C (Harlan, OECD 107, 2012, rep. no.: 41202877)

Environmental properties:

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

Results and discussion

Percent distribution in media

Air (%):

0.05

Water (%):

99.9

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (99.9%) and slightly into the compartment air (0.05%).

The substance will be ionized at lower environmentally pH, so the distribution into water may be appropriate.

The data refer to the uncharged molecule (measured pKa value: 9.30, Harlan, 2012, rep. no.: 41202877)