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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Constituent 1
Chemical structure
Reference substance name:
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
EC Number:
300-496-1
EC Name:
3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
Cas Number:
93940-97-7
Molecular formula:
C16H28N4
IUPAC Name:
3-[(3-{[(2-cyanoethyl)amino]methyl}-3,5,5-trimethylcyclohexyl)amino]propanenitrile
Test material form:
other: liquid

Study design

Test substance input data:
- Molar mass: 276.43 g/mol
- Data temperature: 20°C
- Water solubility: 32 g/L (measured, BASF SE 2017, report no. 17L00093)
- Vapour pressure: 2.73E-5 Pa (MPBVP v1.43, EPI Suite v4.11)
- log Pow: 2.0 (@ pH 6, 23°C, BASF SE 2017, report no. 17L00094)
- Melting point: 156.70°C (MPBVP v1.43, EPI Suite v4.11)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
98.4
Soil (%):
0.78
Sediment (%):
0.79
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (98.4%) and slightly into the compartments soil (0.8%) and sediment (0.8%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

The data refer to the uncharged molecule (calculated pKa value: 7.2, BASF SE 2017, report no. 17L00094)

Applicant's summary and conclusion