Registration Dossier
Registration Dossier
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EC number: 641-132-4 | CAS number: 93240-93-8
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
- Title:
- Unnamed
- Year:
- 2 018
- 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
- Reference substance name:
- {2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine
- EC Number:
- 641-132-4
- Cas Number:
- 93240-93-8
- Molecular formula:
- C7 H18 N2 O
- IUPAC Name:
- {2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 146.23 g/mol
- Data temperature: 25 °C (Epi Suite v4.11, BASF SE, 2018)
- Water solubility: 1E+06 mg/L (Epi Suite v4.11, BASF SE, 2018)
- Vapour pressure: 110 Pa (at 25 °C, Epi Suite v4.11, BASF SE, 2018)
- log Pow: -0.75 (Epi Suite v4.11, BASF SE, 2018)
- Melting point: -1.94 °C (Epi Suite v4.11, BASF SE, 2018) - Environmental properties:
- see "Any other information on materials and methods incl. tables"
Results and discussion
Percent distribution in media
- Air (%):
- 0.6
- Water (%):
- 99.4
Any other information on results incl. tables
Over time, the substance will preferentially distribute into the compartment water (99.4%) and slightly into the compartment air (0.6%).
The substance will be ionized at lower environmentally pH, so the distribution into water may be still underestimated.
The data refer to the uncharged molecule (calculated pKa value: 9.77, SPARC On-Line Calculator, BASF SE, 2018)
Applicant's summary and conclusion
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