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EC number: 203-894-2 | CAS number: 111-67-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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:
- (Q)SAR prediction
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using KOCW v 2.00, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable.
- Key result
- Type:
- Koc
- Remarks:
- Estimate
- Value:
- 8 200 L/kg
- Remarks on result:
- other: KOC Estimate
- Remarks:
- Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on experimental database log Kow=4.51.
- Key result
- Type:
- log Koc
- Remarks:
- Estimate
- Value:
- 3.914 dimensionless
- Remarks on result:
- other: log KOC Estimate
- Remarks:
- Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on experimental database log Kow = 4.51
- Type:
- Koc
- Remarks:
- Estimate
- Value:
- 436.8 L/kg
- Remarks on result:
- other: KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Type:
- log Koc
- Remarks:
- Estimate
- Value:
- 2.64 dimensionless
- Remarks on result:
- other:
- Remarks:
- log KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated QSAR, part of the OECD (Q)SAR Toolbox
- Conclusions:
- The adsorption/desorption coefficient (Koc) of the substance was estimated to be 8,200 L/kg (log Koc = 3.9138), as predicted by the “Koc Estimate from Log Kow” module using a user entered log Kow of 4.51, an experimentally-determined value cited by EPI Suite.. This estimate is somewhat different but generally similar to the estimated Koc of 436.8 L/kg (log Koc = 2.6403), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. The “Koc Estimate from Log Kow” module using an experimentally determined log Kow of 4.51 was selected as the key value, since it was based on experimental data rather than an estimate. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: TGD guideline, QSAR calculation, acceptable with restrictions
- Justification for type of information:
- Read-across between the target substance Oct-2-ene (EC 203-894-2 / CAS 111-67-1) and source substances Octene (EC 246-920-8 / CAS 25377-83-7) and Oct-1-ene (EC 203-893-7 / CAS 111-66-0 / alpha-C8) is based upon the similarity of the chemical structures and their respective physico-chemical properties. The ECHA Read-Across Assessment Framework (RAAF) states that substances with qualitatively similar properties can form the basis of read-across in circumstances where the source and target substances share such similar characteristics.
Octene, Oct-1-ene and Oct-2-ene are linear olefins, each with a carbon chain length of C8. Structurally, the difference between source and target substances is the position of the carbon-carbon double bond. For Oct-1-ene the double bond is at the terminal C1 position (hence, an alpha-olefin), whereas for Oct-2-ene the double bond is at the non-terminal C2 position (hence, an internal olefin). A comparison of the target and source substance properties shows that both substances would be expected to exhibit similar environmental fate, ecotoxicological and mammalian toxicological behaviours. The justification for this read-across from source substances Octene and Oct-1-ene to target substance Oct-2-ene is detailed in section 13 (Document name: “Oct-2-ene Read Across Document HOPA”).
Further, Oct-2-ene and Oct-1-ene both fit within the boundaries of the chemical category of higher olefins. Studies conducted by the HOPA consortium on a large range of higher olefin category members (including Oct-1-ene) demonstrated sufficiently similar physico-chemical, environmental fate and toxicological properties to substantiate the basis for read-across. Therefore Oct-2-ene is expected to behave similarly. Justification for inclusion of Oct-2-ene within the boundaries of the higher olefins category, and the relevance of each category member as an analogue substance to Oct-2-ene, is provided in Section 13 (Document name: “HOPA Higher Olefins CJD with Category Matrix Report [rev 1 Sept 2016]”). - Reason / purpose for cross-reference:
- read-across: supporting information
- Principles of method if other than guideline:
- This equation is based on linear regression analysis and log Kow as descriptor variable with the assumption of an equilibrium state. Sablijic and Gusten developed separate equations for different classes of chemicals. The equation for hydrophobics has been used here.
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: calculation
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Radiolabelling:
- no
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- not applicable
- Type:
- log Koc
- Value:
- 3.7 dimensionless
- Details on results (HPLC method):
- not applicable
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated log Koc is 3.7
- Executive summary:
An experimental log Koc is not available for 1 -octene. In the absence of measured data the use of a QSAR to predict the log Koc is an appropriate technique to use. The use of the soil and sediment sorption QSAR for hydrophobics recommended in the Technical Guidance Document (2003) is appropriate for 1 -octene as its log Kow falls within the applicability domain of the model.
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: TGD guideline, QSAR calculation, acceptable with restrictions
- Justification for type of information:
- Read-across between the target substance Oct-2-ene (EC 203-894-2 / CAS 111-67-1) and source substances Octene (EC 246-920-8 / CAS 25377-83-7) and Oct-1-ene (EC 203-893-7 / CAS 111-66-0 / alpha-C8) is based upon the similarity of the chemical structures and their respective physico-chemical properties. The ECHA Read-Across Assessment Framework (RAAF) states that substances with qualitatively similar properties can form the basis of read-across in circumstances where the source and target substances share such similar characteristics.
Octene, Oct-1-ene and Oct-2-ene are linear olefins, each with a carbon chain length of C8. Structurally, the difference between source and target substances is the position of the carbon-carbon double bond. For Oct-1-ene the double bond is at the terminal C1 position (hence, an alpha-olefin), whereas for Oct-2-ene the double bond is at the non-terminal C2 position (hence, an internal olefin). A comparison of the target and source substance properties shows that both substances would be expected to exhibit similar environmental fate, ecotoxicological and mammalian toxicological behaviours. The justification for this read-across from source substances Octene and Oct-1-ene to target substance Oct-2-ene is detailed in section 13 (Document name: “Oct-2-ene Read Across Document HOPA”).
Further, Oct-2-ene and Oct-1-ene both fit within the boundaries of the chemical category of higher olefins. Studies conducted by the HOPA consortium on a large range of higher olefin category members (including Oct-1-ene) demonstrated sufficiently similar physico-chemical, environmental fate and toxicological properties to substantiate the basis for read-across. Therefore Oct-2-ene is expected to behave similarly. Justification for inclusion of Oct-2-ene within the boundaries of the higher olefins category, and the relevance of each category member as an analogue substance to Oct-2-ene, is provided in Section 13 (Document name: “HOPA Higher Olefins CJD with Category Matrix Report [rev 1 Sept 2016]”). - Reason / purpose for cross-reference:
- read-across: supporting information
- Principles of method if other than guideline:
- This equation is based on linear regression analysis and log Kow as descriptor variable with the assumption of an equilibrium state. Sablijic and Gusten developed separate equations for different classes of chemicals. The equation for hydrophobics has been used here.
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: calculation
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Radiolabelling:
- no
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- not applicable
- Type:
- log Koc
- Value:
- 3.38 dimensionless
- Details on results (HPLC method):
- not applicable
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated log Koc is 3.38
- Executive summary:
An experimental log Koc is not available for octene. In the absence of measured data the use of a QSAR to predict the log Koc is an appropriate technique to use. The use of the soil and sediment sorption QSAR for hydrophobics recommended in the Technical Guidance Document (2003) is appropriate for octene as its log Kow falls within the applicability domain of the model.
Referenceopen allclose all
Based on a log Kow of 4.47
Based on a log Kow of 4.05
Description of key information
The adsorption/desorption coefficient (Koc) of the substance was predicted to be 8,200 L/kg (i.e., log Koc of 3.9138) based upon the Estimate from Log Kow method by KOCWIN v2.00, a model within EPI Suite. The estimate was based upon a directly measured value for octanol-water partition coefficient (log Kow = 4.51) as cited in the model. The predicted Koc indicates that the substance exhibits significant sorption onto soil and sediment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 8 200
Additional information
The key value for adsorption coefficient was based upon an estimate of the adsorption coefficient obtained from KOCWIN v2.00, a model within EPI Suite v4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox. Additional QSAR predictions of the adsorption coeffcient were provided by two supporting studies using the equation of Sabljic and Gusten: a prediction for octene or C8 (CAS 25377-83-7), based upon an input value of log Kow = 4.05, and resulting in a predicted value of log Koc = 3.38; and a prediction for oct-1-ene or alpha-C8 (CAS 111-66 -0), based upon an input value of log Kow = 4.47, and resulting in a predicted value of log Koc = 3.7. The predicted values from the supporting studies are similar to the predicted value for the key study, and indicate significant sorption onto soil and sediment.
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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