Registration Dossier

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
Title:
Unnamed
Year:
2018
Report Date:
2018

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

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 1,1'-(methylimino)dipropan-2-ol

Study design

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

- Molar mass: 147.22 g/mol
- Data temperature: 25 °C
- Water solubility 1000000 g/m³ (miscible; BASF SE, 2013, report no. 11L00331)
- Vapour pressure: 2.40 Pa (0.024 hPa at 25 °C; BASF SE, 2013, report no. 11L00331)
- log Pow: -0.03 (pH=10.3, 25 °C; BASF AG, 1993. J.Nr. 93P00886.03)
- Melting point: 21.92 °C (estimated; EPI Suite v4.11)
- Henry's law constant: 3.53E-04 Pa*m³/mol (Calculated by Mackay Level I program)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0.012
Water (%):
100
Soil (%):
0.007
Sediment (%):
0.007

Any other information on results incl. tables

Over time, the substance will preferentially distribute into water (100%).

The substance will be ionized at environmentally relevant pH (pKa = 8.71; see IUCLID Ch. 4.21), so the distribution into water may be appropriate.

The data refer to the uncharged molecule.

Applicant's summary and conclusion