Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
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: 932-286-6 | CAS number: -
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation methhod
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: EPISUITE calculation
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- part of EpiSuite
- Release year:
- 2 008
- Media:
- other: air - water - soil - sediment
Test material
- Reference substance name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- EC Number:
- 296-714-7
- EC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Cas Number:
- 93002-38-1
- Molecular formula:
- C12H26S
- IUPAC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Details on test material:
- - Smiles notation: CC(C)(C)CC(C)(S)CC(C)(C)C
Constituent 1
Results and discussion
Percent distribution in media
- Air (%):
- 5.75
- Water (%):
- 43.7
- Soil (%):
- 42.6
- Sediment (%):
- 7.92
Any other information on results incl. tables
Level III Fugacity Model (Full-Output):
=======================================
Chem Name:
Molecular Wt: 202.4
Henry's LC : 0.059 atm-m3/mole (Henrywin program)
Vapor Press : 0.171 mm Hg (Mpbpwin program)
Log Kow : 5.85 (Kowwin program)
Soil Koc : 2.64e+003 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.74 10.6 1000
Water 43.7 1.44e+003 1000
Soil 42.6 2.88e+003 1000
Sediment 7.92 1.3e+004 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 4.08e-011 2.22e+003 338 7 3.9 11.3
Water 3.61e-007 124 257 4.13 8.58
Soil 6.32e-008 60.3 0 2.01 0
Sediment 5.27e-007 2.49 0.932 0.083 0.0311
Persistence Time: 196 hr
Reaction Time: 245 hr
Advection Time: 988 hr
Percent Reacted: 80.1
Percent Advected: 19.9
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 10.55
Water: 1440
Soil: 2880
Sediment: 1.296e+004
Biowin estimate: 2.116 (months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
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.
