Registration Dossier
Registration Dossier
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EC number: 300-496-1 | CAS number: 93940-97-7
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 Level I calculation
- Title:
- Unnamed
- Year:
- 2 017
- 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
- 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
Constituent 1
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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