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EC number: 701-241-0 | CAS number: -
- 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
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
EPISuite v4.11
2. MODEL (incl. version number)
BSFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Predicted BCF values were determined for representative constituents of the substance. See attached QPRF for details of the constituents assessed.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
See attached QPRF.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- BCFBAF v3.01
- Author:
- United States Environmental Protection Agency
- Year:
- 2 010
- Bibliographic source:
- Estimation Programs Interface (EPI) Suite, v4.11, developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)
Materials and methods
- Principles of method if other than guideline:
- BCF values for individual constituents of the registered substance were calculated using the BCFBAF (v 3.01) QSAR model.
- GLP compliance:
- no
Test material
- Reference substance name:
- Reaction Products of C3 alcohols and C3 alkenes obtained as by-products from the manufacture of propan-2-ol by hydration of propylene
- EC Number:
- 701-241-0
- Molecular formula:
- A complex and variable combination of hydrocarbons having carbon numbers predominantly in the C3, C6 & C9 chain length and oxygenated organic molecules, predominantly diisopropyl ether and hexanol (branched and linear). See diagram
- IUPAC Name:
- Reaction Products of C3 alcohols and C3 alkenes obtained as by-products from the manufacture of propan-2-ol by hydration of propylene
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Value:
- 4.68 L/kg
- Remarks on result:
- other:
- Remarks:
- Diisopropylether, regression-based
- Value:
- 4.435 L/kg
- Remarks on result:
- other:
- Remarks:
- Diisopropylether, Arnot-Gobas
- Value:
- 3.16 L/kg
- Remarks on result:
- other:
- Remarks:
- 1-Propanol, regression-based
- Value:
- 1.083 L/kg
- Remarks on result:
- other:
- Remarks:
- 1-Propanol, Arnot-Gobas
- Value:
- 6.84 L/kg
- Remarks on result:
- other:
- Remarks:
- Propene, regression-based
- Value:
- 7.19 L/kg
- Remarks on result:
- other:
- Remarks:
- Propene, Arnot-Gobas
- Value:
- 3.16 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-Propanone, regression-based
- Value:
- 0.955 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-Propanone, Arnot-Gobas
- Value:
- 9.1 L/kg
- Remarks on result:
- other:
- Remarks:
- 1-Isopropoxypropane, regression-based
- Value:
- 10.6 L/kg
- Remarks on result:
- other:
- Remarks:
- 1-Isopropoxypropane, Arnot-Gobas
- Value:
- 3.16 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-Propanol, regression-based
- Value:
- 1.013 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-Propanol, Arnot-Gobas
- Value:
- 83.9 L/kg
- Remarks on result:
- other:
- Remarks:
- 2,3-dimethylbutane, regression-based
- Value:
- 279.7 L/kg
- Remarks on result:
- other:
- Remarks:
- 2,3-dimethylbutane, Arnot-Gobas
- Value:
- 61.4 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-methylpentane, regression-based
- Value:
- 175.2 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-methylpentane, Arnot-Gobas
- Value:
- 110 L/kg
- Remarks on result:
- other:
- Remarks:
- 3-methylpentane, regression-based
- Value:
- 420.9 L/kg
- Remarks on result:
- other:
- Remarks:
- 3-methylpentane, Arnot-Gobas
- Value:
- 86.4 L/kg
- Remarks on result:
- other:
- Remarks:
- Cyclohexane, regression-based
- Value:
- 292.7 L/kg
- Remarks on result:
- other:
- Remarks:
- Cyclohexane, Arnot-Gobas
- Value:
- 80.1 L/kg
- Remarks on result:
- other:
- Remarks:
- Hex-1-ene, regression-based
- Value:
- 261.2 L/kg
- Remarks on result:
- other:
- Remarks:
- Hex-1-ene, Arnot-Gobas
- Value:
- 5.93 L/kg
- Remarks on result:
- other:
- Remarks:
- 4-methylpentan-2-ol, regression-based
- Value:
- 5.967 L/kg
- Remarks on result:
- other:
- Remarks:
- 4-methylpentan-2-ol, Arnot Gobas
- Value:
- 6.63 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-ethylbutan-1-ol, regression-based
- Value:
- 6.903 L/kg
- Remarks on result:
- other:
- Remarks:
- 2-ethylbutan-1-ol, Arnot-Gobas
- Value:
- 464 L/kg
- Remarks on result:
- other:
- Remarks:
- Nonene, regression-based
- Value:
- 3 348 L/kg
- Remarks on result:
- other:
- Remarks:
- Nonene, Arnot-Gobas
- Value:
- 105 L/kg
- Remarks on result:
- other:
- Remarks:
- Nonane, regression-based
- Value:
- 17 740 L/kg
- Remarks on result:
- other:
- Remarks:
- Nonane, Arnot-Gobas
- Value:
- 53.9 L/kg
- Remarks on result:
- other: 2-methyl-2-pentene, regression-based
- Value:
- 144.2 L/kg
- Remarks on result:
- other: 2-methyl-2-pentene, Arnot-Gobas
- Value:
- 53.9 L/kg
- Remarks on result:
- other: Trans 3-methyl-2-pentene, regression-based
- Value:
- 144.2 L/kg
- Remarks on result:
- other: Trans 3-methyl-2-pentene, Arnot-Gobas
- Value:
- 58.7 L/kg
- Remarks on result:
- other: 2,3-dimethyl-2-butene, regression-based
- Value:
- 163.9 L/kg
- Remarks on result:
- other: 2,3-dimethyl-2-butene, Arnot-Gobas
- Value:
- 60.7 L/kg
- Remarks on result:
- other: 2-methyl-1-pentene, regression-based
- Value:
- 172.5 L/kg
- Remarks on result:
- other: 2-methyl-1-pentene, Arnot-Gobas
- Value:
- 5.93 L/kg
- Remarks on result:
- other: 2,3-dimethyl-1-butanol, regression-based
- Value:
- 5.967 L/kg
- Remarks on result:
- other: 2,3-dimethyl-1-butanol, Arnot-Gobas
- Value:
- 6.63 L/kg
- Remarks on result:
- other: 2-methylpentanol, regression-based
- Value:
- 6.903 L/kg
- Remarks on result:
- other: 2-methylpentanol, Arnot-Gobas
- Value:
- 6.63 L/kg
- Remarks on result:
- other: 3-methylpentanol, regression-based
- Value:
- 6.903 L/kg
- Remarks on result:
- other: 3-methylpentanol, Arnot-Gobas
- Value:
- 515 L/kg
- Remarks on result:
- other: 2,4-dimethylheptane, regression-based
- Value:
- 3 843 L/kg
- Remarks on result:
- other: 2,4-dimethylheptane, Arnot-Gobas
- Value:
- 515 L/kg
- Remarks on result:
- other: 2,6-dimethylheptane, regression-based
- Value:
- 3 843 L/kg
- Remarks on result:
- other: 2,6-dimethylheptane, Arnot-Gobas
- Value:
- 388 L/kg
- Remarks on result:
- other: 1,3,5-trimethylcyclohexane, regression-based
- Value:
- 2 621 L/kg
- Remarks on result:
- other: 1,3,5-trimethylcyclohexane, Arnot-Gobas
- Value:
- 452 L/kg
- Remarks on result:
- other: 2,4-dimethyl-2-heptene, regression-based
- Value:
- 3 231 L/kg
- Remarks on result:
- other: 2,4-dimethyl-2-heptene, Arnot-Gobas
- Value:
- 452 L/kg
- Remarks on result:
- other: 2,6-dimethylheptene, regression-based
- Value:
- 3 231 L/kg
- Remarks on result:
- other: 2,6-dimethylheptene, Arnot-Gobas
- Value:
- 341 L/kg
- Remarks on result:
- other: 1,3,5-trimethylcyclohexene, regression-based
- Value:
- 2 188 L/kg
- Remarks on result:
- other: 1,3,5-trimethylcyclohexene, Arnot-Gobas
- Value:
- 570 L/kg
- Remarks on result:
- other: 2-methyl-1-octene, regression-based
- Value:
- 4 388 L/kg
- Remarks on result:
- other: 2-methyl-1-octene, Arnot-Gobas
Applicant's summary and conclusion
- Conclusions:
- BCF values were determined for each representative constituent using both regression-based estimates and Arnot-Gobas (upper trophic) estimates and ranged from 0.9546 to 17740 L/kg. All predicted BCF values were below the bioaccumulation screening value of 2000 based on regression-based estimates and all except for C9 alkanes and alkenes were below 2000 based on Arnot-Gobas estimates.
- Executive summary:
BCF values were predicted using the US EPA BCFBAF model (v 3.01). The molecular weight, log Kow and fragment descriptions for the test substance constituents fell within the range of the training set compounds for the QSAR utilised for most of the constituents assessed. The molecular weights of some of the constituents were lower than those included in the training set, but log Kow values and all functional groups were covered by the training set compounds and therefore the predictions are considered to be reliable.
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.