Registration Dossier
Registration Dossier
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EC number: 203-702-7 | CAS number: 109-76-2
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 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:
- Trimethylenediamine
- EC Number:
- 203-702-7
- EC Name:
- Trimethylenediamine
- Cas Number:
- 109-76-2
- Molecular formula:
- C3H10N2
- IUPAC Name:
- propane-1,3-diamine
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 74.13 g/mol (EPI Suite v4.11, BASF, 2014)
- Data temperature: 20 °C (BASF AG 1987; 187.0002.1)
- Water solubility: 1000000 mg/L (Gestis database)
- Vapour pressure: 411 Pa (@ 20°C, BASF AG 1987; 187.0002.1)
- log Pow: -1.05 (@25°C, BASF AG, 1989; BRU89.037)
- Melting point: -12 °C (Beilstein database,2010) - Environmental properties:
- see "Any other information on materials and methods incl. tables"
Results and discussion
Percent distribution in media
- Air (%):
- 1
- Water (%):
- 99
Any other information on results incl. tables
Over time, the substance will preferentially distribute into the compartment Water (99%) and slightly into the compartment Air (1%).
The substance will be ionized at lower environmentally pH, so the distribution into water may be appropriate.
The data refer to the uncharged molecule (calculated pKa value:10.6, SRC PhysProp, see IUCLID ch. 4.21)
Applicant's summary and conclusion
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