Registration Dossier
Registration Dossier
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EC number: 200-261-2 | CAS number: 56-18-8
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'-iminodi(propylamine)
- EC Number:
- 200-261-2
- EC Name:
- 3,3'-iminodi(propylamine)
- Cas Number:
- 56-18-8
- Molecular formula:
- C6H17N3
- IUPAC Name:
- bis(3-aminopropyl)amine
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 131.22 g/mol (EPI Suite v4.11)
- Data temperature: 20 °C
- Water solubility: 1E06 mg/L (Gestis database 2012)
- Vapour pressure: 1.26 Pa (@ 20°C, BASF AG 1987, report no. 187.0002.1)
- log Pow: -1.25 (@25°C, BASF AG 1989, report no. BRU 89.022)
- Melting point: -4.0 °C (BASF SE 2013, report no. 11L00290) - Environmental properties:
- see "Any other information on materials and methods incl. tables"
Results and discussion
Percent distribution in media
- Air (%):
- 0
- Water (%):
- 100
- Soil (%):
- 0
- Sediment (%):
- 0
- 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 (100%).
The data refer to the uncharged molecule (calculated pKa value: 10.7, SPARC On-Line Calculator, BASF SE 2017)
Applicant's summary and conclusion
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