Registration Dossier
Registration Dossier
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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.
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EC number: 204-376-9 | CAS number: 120-20-7
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:
- 3,4-dimethoxyphenethylamine
- EC Number:
- 204-376-9
- EC Name:
- 3,4-dimethoxyphenethylamine
- Cas Number:
- 120-20-7
- Molecular formula:
- C10H15NO2
- IUPAC Name:
- 2-(3,4-dimethoxyphenyl)ethanamine
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 181.24 g/mol
- Data temperature: 25 °C
- Water solubility: 1E+06 mg/L (WSKOW v1.42, EPI Suite v4.11)
- Vapour pressure: 0.035 Pa (@25°C, BASF AG 1991, report no. BRU 91.370)
- log Pow: -1.15 (@ pH 7.0, 25°C, BASF AG 1991, report no. 91P04664)
- Melting point: 12 °C (@ 1013.25 hPa, Gestis database 2010) - 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 substance will be ionized at environmentally pH, so the distribution into water may be appropriate.
The data refer to the uncharged molecule (calculated pKa value: 10.46, SPARC On-Line Calculator, BASF SE 2017)
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
