Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 603-501-8 | CAS number: 13171-18-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 16 May 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: US EPA KowWIN v1.68a
2. MODEL (incl. version number) : US EPA KowWIN v1.68a
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : COC(C(F)(F)F)C(F)(F)F
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. A more complete description of KOWWIN’s methodology is available at Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. The following validation statistics have been reported for the model:
- number in dataset = 10946
- correlation coef (r2) = 0.943
- standard deviation = 0.479
- absolute deviation = 0.356
- avg Molecular Weight = 258.98
Furthermore, in a peer-reviewed journal (Wen-Tien Tsai. Journal of Hazardous Materials, Vol. 119 (March 2005), p. 69 -78), the octanol-water partition coefficients of other hydrofluoroethers (HFEs) were predicted using this same method and the accuracy of the approach was validated against known measured log Kow values of four common ethers (diethyl ether, t-butyl methyl ether, n-butyl ethyl ether, and bis(2 -chloroethyl)ether). The predicted values for these ethers was within 15% of measured values suggesting that the model has a high degree of accuracy for this specific class of chemicals.
5. APPLICABILITY DOMAIN: There is no universally accepted definition of the model domain but the model is reported to be most reliable when the target substance falls within the molecular weight range of the training set and/or that have more instances of a given fragment than the maximum for all training set compounds used to estimate the log Kow. In that regard, the target substance, with a molecular weight of 182.07 and C, CH, CH3, O, and F fragments, falls well within the training set having a molecular weight range of 18.02 to 719.92, an average molecular weight of 199.98, and a large number of compounds with like frangments.
6. ADEQUACY OF THE RESULT: The predicted log Kow was 1.8071. There is no measured value against which to compare. Nonetheless, the result clearly demonstrates that, as would be expected for a molecule of this type, the substance is only slightly lipophilic. - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR Estimate using US EPA KowWIN v1.68a
- GLP compliance:
- no
- Type of method:
- other: QSAR Model
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES : COC(C(F)(F)F)C(F)(F)F
CHEM : 1,1,1,3,3,3-Hexafluoro-2-methoxypropane
MOL FOR: C4 H4 F6 O1
MOL WT : 182.07 - Key result
- Type:
- log Pow
- Partition coefficient:
- 1.807
- Temp.:
- 25 °C
- pH:
- > 6 - < 8
- Conclusions:
- The estimated octanol-water partition coefficient (log Kow) is 1.8071.
- Executive summary:
QSAR estimation using U.S. EPA KowWIN v1.68a predicts an octanol-water partition coefficient (log Kow) of 1.8071 at 25 deg C for the substance. In a peer-reviewed journal (Wen-Tien Tsai. Journal of Hazardous Materials, Vol. 119 (March 2005), p. 69 -78), the octanol-water partition coefficients of other hydrofluoroethers (HFEs) were predicted using this same method and the accuracy of the approach was validated against known measured log Kow values of four common ethers (diethyl ether, t-butyl methyl ether, n-butyl ethyl ether, and bis(2 -chloroethyl)ether). The predicted values for these ethers was within 15% of measured values suggesting that the model has a high degree of accuracy for this class of chemicals.
Reference
Description of key information
QSAR estimation using U.S. EPA KowWIN v1.68a predicts an octanol-water partition coefficient (log Kow) of 1.8071 at 25 deg C for the substance. In a peer-reviewed journal (Wen-Tien Tsai. Journal of Hazardous Materials, Vol. 119 (March 2005), p. 69 -78), the octanol-water partition coefficients of other hydrofluoroethers (HFEs) were predicted using this same method and the accuracy of the approach was validated against known measured log Kow values of four common ethers (diethyl ether, t-butyl methyl ether, n-butyl ethyl ether, and bis(2 -chloroethyl)ether). The predicted values for these ethers was within 15% of measured values suggesting that the model has a high degree of accuracy for this class of chemicals. Although there is no measured log Kow value for the substance, the QSAR estimate clearly demonstrates that, as would be expected for a molecule of this type, the substance is only slightly lipophilic.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.807
- at the temperature of:
- 25 °C
Additional information
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.