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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Constituent 1
Chemical structure
Reference substance name:
1,1'-(methylimino)dipropan-2-ol
EC Number:
224-536-1
EC Name:
1,1'-(methylimino)dipropan-2-ol
Cas Number:
4402-30-6
Molecular formula:
C7 H17 N O2
IUPAC Name:
1-[(2-hydroxypropyl)(methyl)amino]propan-2-ol
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