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EC number: 293-262-2 | CAS number: 91053-00-8 A complex combination of hydrocarbons obtained from distillation of the butadiene-free C4 fraction of a naphtha steam-cracking process. It consists predominantly of olefinic hydrocarbons having carbon numbers of C8, C12, C16 and C20 and boiling in the range of approximately 95°C to 120°C (203°F to 248°F).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 8.5
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 5.45
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 8.5 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 8.5 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- SMILES structure: C=C(CC(C)(C)C)C
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 3.95
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 2.38
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 3.95 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 3.95 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 6.79
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 4.46
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 6.79 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 6.79 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.22
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.48
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 5.22 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been prediced using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.22 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.34
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.61
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 5.34 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.34 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 5.22
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 3.48
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 5.22 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.22 (highest value of the Kow and MCI estimates).
- 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:
- Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:
Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)
The units of Koc are typically expressed as either L/kg or mL/g.
Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988). - Specific details on test material used for the study:
- UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)
- Key result
- Type:
- log Koc
- Remarks:
- Kow method
- Value:
- 6.79
- Remarks on result:
- other: Result from QSAR estimation
- Key result
- Type:
- log Koc
- Remarks:
- MCI method
- Value:
- 4.47
- Remarks on result:
- other: Result from QSAR estimation
- Conclusions:
- The predicted log Koc for this substance is 6.79 (highest value of the Kow and MCI estimates).
- Executive summary:
The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 6.79 (highest value of the Kow and MCI estimates).
Referenceopen allclose all
Description of key information
The adsorption coefficient log Koc of the category was predicted to range from 2.38 - 8.5.
Key value for chemical safety assessment
Additional information
The log Koc of representative constituents of this category has been predicted using the EPISUITE v4.11 KOCWIN (2017) program, which uses methodology described by Sahljic et al., (1995) and Meylan et al. (1995). The predicted log Koc for this category is 2.38 - 8.5.
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