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EC number: 200-814-8 | CAS number: 74-84-0
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Up to 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Remarks:
- No data reported
- Type of method:
- other: No data reported
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.89
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Details on results:
- No data reported
- Conclusions:
- The log pow of butane is 2.89.
- Executive summary:
The log pow of butane is 2.89. This information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- KOWWIN uses a fragment constant methodology known as an Atom/Fragment Contribution (AFC) to predict log P. A chemical 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. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used as input for the calculation:
Butane: CCCC - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.306
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard temperature and pH assumed
- Details on results:
- Data calculated based on butane structure
- Conclusions:
- The calculated log Kow of butane is 2.3.
- Executive summary:
The use of a QSAR, KOWWIN, to predict the log Kow for Butane is an appropriate technique to use as the structure of the substance is within the model domain. The calculated log Kow for Butane is 2.3.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Up to 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Remarks:
- No data reported
- Type of method:
- other: No data reported
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- N/A
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.81
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Details on results:
- No data reported
- Conclusions:
- The log pow of ethane is 1.81.
- Executive summary:
The log pow of ethane is 1.81. This information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- KOWWIN uses a fragment constant methodology known as an Atom/Fragment Contribution (AFC) to predict log P. A chemical 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. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used as input for the calculation:
Ethane: CC - Key result
- Type:
- log Pow
- Partition coefficient:
- 1.324
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard temperature and pH assumed
- Details on results:
- Data calculated based on ethane structure
- Conclusions:
- The calculated log Kow of ethane is 1.32.
- Executive summary:
The use of a QSAR, KOWWIN, to predict the log Kow for Ethane is an appropriate technique to use as the structure of the substance is within the model domain. The calculated log Kow for Ethane is 1.32.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data
- GLP compliance:
- not specified
- Type of method:
- other: Not specified
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- N/A
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Conclusions:
- The log Kow of isobutane is 2.8
- Executive summary:
The data were taken from a peer reviewed handbook which is deemed to be reliable. The log Kow of isobutane is 2.8
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Up to 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Remarks:
- No data reported
- Type of method:
- other: No data reported
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- N/A
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.76
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Details on results:
- No data reported
- Conclusions:
- The log pow of isobutane is 2.76.
- Executive summary:
The log pow of isobutane is 2.76. This information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- KOWWIN uses a fragment constant methodology known as an Atom/Fragment Contribution (AFC) to predict log P. A chemical 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. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used as input for the calculation:
Isobutane: CC(C)C - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.232
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard temperature and pH assumed
- Details on results:
- Data calculated based on isobutane structure
- Conclusions:
- The calculated log Kow of isobutane is 2.23.
- Executive summary:
The use of a QSAR, KOWWIN, to predict the log Kow for Isobutane is an appropriate technique to use as the structure of the substance is within the model domain. The calculated log Kow for Isobutane is 2.23
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Up to 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Remarks:
- No data reported
- Type of method:
- other: No data reported
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- N/A
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.09
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Details on results:
- No data reported
- Conclusions:
- The log pow of methane is 1.09.
- Executive summary:
The log pow of methane is 1.09. This information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- KOWWIN uses a fragment constant methodology known as an Atom/Fragment Contribution (AFC) to predict log P. A chemical 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. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used as input for the calculation:
Methane: C - Key result
- Type:
- log Pow
- Partition coefficient:
- 0.776
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard temperature and pH assumed
- Details on results:
- Data calculated based on methane structure
- Conclusions:
- The calculated log Kow of methane is 0.78.
- Executive summary:
The use of a QSAR, KOWWIN, to predict the log Kow for Methane is an appropriate technique to use as the structure of the substance is within the model domain. The calculated log Kow for Methane is 0.78.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Up to 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non-guideline, Information from published handbook, acceptable with restrictions.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The introduction to Exploring QSAR, Hydrophobic, Electronic and Steric Constants states that it is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Therefore, although the method used is not known, the values presented here are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Remarks:
- No data reported
- Type of method:
- other: No data reported
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- N/A
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.36
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Temperature and pH not reported so assumed to be standard temperature and neutral pH
- Details on results:
- No data reported
- Conclusions:
- The log pow of propane is 2.36.
- Executive summary:
The log pow of propane is 2.36. This information is taken from a reliable peer reviewed handbook and so can be considered reliable and suitable for use as the key study for this endpoint.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- KOWWIN uses a fragment constant methodology known as an Atom/Fragment Contribution (AFC) to predict log P. A chemical 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. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used as input for the calculation:
Propane: CCC - Key result
- Type:
- log Pow
- Partition coefficient:
- 1.815
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Standard temperature and pH assumed
- Details on results:
- Data calculated based on propane structure
- Conclusions:
- The calculated log Kow of propane is 1.8.
- Executive summary:
The use of a QSAR, KOWWIN, to predict the log Kow for Propane is an appropriate technique to use as the structure of the substance is within the model domain. The calculated log Kow for Propane is 1.8
Referenceopen allclose all
N/A
The substance is within the range of physicochemical properties allowed by KOWWIN and all its fragments are represented in the training set of the model, therefore the prediction is considered within domain.
N/A
The substance is within the range of physicochemical properties allowed by KOWWIN and all its fragments are represented in the training set of the model, therefore the prediction is considered within domain.
N/A
N/A
The substance is within the range of physicochemical properties allowed by KOWWIN and all its fragments are represented in the training set of the model, therefore the prediction is considered within domain
N/A
The substance is within the range of physicochemical properties allowed by KOWWIN and all its fragments are represented in the training set of the model, therefore the prediction is considered within domain.
N/A
The substance is within the range of physicochemical properties allowed by KOWWIN and all its fragments are represented in the training set of the model, therefore the prediction is considered within domain.
Description of key information
The partition coefficient of the substances in the category ranges from 1.09 to 2.89.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.52
- at the temperature of:
- 20 °C
Additional information
Data from Hansch (1995) were available for the substances methane, ethane, propane, butane and isobutane. Data from the CRC handbook (Lide 2008) were available for isobutane. The information is taken from reliable peer reviewed handbooks and so can be considered reliable and suitable for use for this endpoint. QSAR estimate data are also available for methane, ethane, propane, butane and isobutane.
The partition coefficient of methane is 1.09, ethane is 1.81, propane is 2.36, butane is 2.89 and isobutane is 2.76. The mean of the partition coefficient values for the category is 2.52 and this has been used to complete the 'key value for chemical safety assessment'.
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.