Registration Dossier
Registration Dossier
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EC number: 622-542-2 | CAS number: 3891-98-3
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: modelled data derived using EpiSuite 4.11
- Justification for type of information:
- SOFTWARE
EPISuite : Level III fugacity model. The methodology and programming approach were developed by Dr. Donald Mackay and co-workers (Mackay et al., 1996a, 1996b; Mackay 1991)
2. MODEL (incl. version number)
Level III Fugacity (no version number)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC(C)CCCC(C)CCCC(C)C
Data source
Reference
- Reference Type:
- other: QSAR Tool
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2013
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EpiSuite v 4.11
- Media:
- other: air,water, soil, sediment
Test material
- Reference substance name:
- 2,6,10-trimethyldodecane
- EC Number:
- 622-542-2
- Cas Number:
- 3891-98-3
- Molecular formula:
- C15H32
- IUPAC Name:
- 2,6,10-trimethyldodecane
- Test material form:
- other: liquid
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 212
- Water solubility: 0.25 µg/L
- log Pow: 7.49
- Melting point: -70C
Results and discussion
Percent distribution in media
- Air (%):
- 6.9
- Water (%):
- 63.9
- Soil (%):
- 1.27
- Sediment (%):
- 28
Applicant's summary and conclusion
- Conclusions:
- The environmental distribution of farnesane was estimated to primarily to water (63.9%) and sediment (28%) with smaller amounts to air (6.9%) and soil (1.27%)
- Executive summary:
The environmental distribution of farnesane was estimated using the QSAR modelling programme EpiSuite v 4.11 which includes a Level III fugacity model (LEVEL3NT.exe). The model output predicts that farnesane will partition primarily to water (63.9%) and sediment (28%) with small amounts to air (6.9% ) and soil (1.27%)
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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