2,2'-methyliminodiethanol

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 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:

2,2'-methyliminodiethanol

EC Number:

203-312-7

EC Name:

2,2'-methyliminodiethanol

Cas Number:

105-59-9

Molecular formula:

C5H13NO2

IUPAC Name:

2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol

Study design

Test substance input data:

- Molar mass: 119.,16 g/mol (EPISuit v.4.11, 2017)
- Data temperature: 20 °C
- Water solubility: 1E+006 (Mullins,RM, SRC PhysProp Database, 2007)
- Vapour pressure: 0.306 Pa (BASF AG, report no. BRU 85.85, 1985)
- log Pow: -1.16 (BASF SE, report no. 10L00407, 2011; @pH 10.5)
- Melting point: -21.30°C (BASF AG, report no. BRU 85.85, 1985)

Environmental properties:

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

Results and discussion

Percent distribution in media

Water (%):

100

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment Water (100%). The data refer to the uncharged molecule (calculated pKa value: 8.68)