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EC number: 273-265-5 | CAS number: 68955-28-2 A complex combination of hydrocarbons produced by the distillation of products from a thermal cracking process. It consists of hydrocarbons having a carbon number predominantly of C4.
- 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
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- Two QSAR methods recommended by ECHA (2008) Guidance on information requirements and chemical safety assessment R7a Endpoint specific guidance.
- Principles of method if other than guideline:
- HENRYWIN v3.2 in EPISuite 4.0 (2009) estimates the Henry's Law constant by two different methods, resulting in two separate estimates. The methods are the Bond Contribution Method and the Group Contribution Method. The Bond Contribution Method estimates the Henry's Law constant based on the bonds present in the molecule, and a model developed using a training set of 263 substances. The Group Contribution method estimates the Henry's Law constant based on groups present in the molecule, and a model developed using a training set of 212 substances.
- GLP compliance:
- no
- Remarks:
- not applicable
- H:
- 85 924 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: Group contribution method
- H:
- 98 184 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 013 hPa
- Remarks on result:
- other: Bond contribution method
- Conclusions:
- The predicted Henry's Law Constant of the constituent is 85,924 Pa.m3/mole (Group method).
- Executive summary:
The Henry's Law Constant of Butane has been predicted in EPISUITE v4.11 using the HENRYWIN model. The predicted Henry's Law Constant of the constituent is 85,924 (Group method) and 98,184 (Bond Method) Pa.m3/mole, respectively.
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimated by calculation following the method as set out in the technical guidance document.
- Justification for type of information:
- The value has been calculated based on the physico-chemical characteristics of the substance and the equation set out in the Guidance Document Chapter R16 (ECHA 2012).
- Principles of method if other than guideline:
- Henry's Law Constant equation: (vapour pressure (Pa) * molecular weight (g/mol))/(water solubility (g/L) * 1000)
- GLP compliance:
- no
- Remarks:
- Not applicable
- H:
- 15 972
- Remarks on result:
- other: Standard temperature and pressure assumed.
- Conclusions:
- The calculated Henry's Law Constant for 1,3-butadiene is 15972 Pa.m3/mol.
- Executive summary:
The calculated Henry's Law Constant for 1,3 -butadiene is 15972 Pa.m3/mol. The value has been calculated based on the physico-chemical characteristics of the substance and the equation set out in the Guidance Document Chapter R16 (ECHA 2012).
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- Two QSAR methods recommended by ECHA (2008) Guidance on information requirements and chemical safety assessment R7a Endpoint specific guidance.
- Principles of method if other than guideline:
- HENRYWIN v3.2 in EPISuite 4.0 (2009) estimates the Henry's Law constant by two different methods, resulting in two separate estimates. The methods are the Bond Contribution Method and the Group Contribution Method. The Bond Contribution Method estimates the Henry's Law constant based on the bonds present in the molecule, and a model developed using a training set of 263 substances. The Group Contribution method estimates the Henry's Law constant based on groups present in the molecule,and a model developed using a training set of 212 substances.
- GLP compliance:
- no
- Remarks:
- not applicable
- H:
- 7 143 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: Group contribution method
- H:
- 7 893 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: Bond contribution method
- Conclusions:
- The predicted Henry's Law Constant of the constituent is 7,143 Pa.m3/mole (Group method).
- Executive summary:
- The Henry's Law Constant of Buta-1,3 -diene has been predicted in EPISUITE v4.11 using the HENRYWIN model. The predicted Henry's Law Constant of the constituent is 7,143 Pa.m3/mole (Group method).
Referenceopen allclose all
Description of key information
The members of this category are gases at standard temperature and pressure and will predominantly partition to the atmosphere. The use of QSAR to predict the Henry's Law Constant of representative constituents of these streams is an appropriate technique.
The representative constituents of the category studied and used as supporting read-across are But-1-en-3-yne (CAS 689-97-4), But-1-ene (CAS 106-98-9), But-2-ene, cis- (CAS 590-18-1), But-2-ene, trans- (CAS 624-64-6), Buta-1,2-diene (CAS 590-19-2), Buta-1,3-diene (CAS 106-99-0), Butane (CAS 106-97-8), Prop-1-ene, 2-methyl- (CAS 115-11-7), Propane, 2-methyl- (CAS 75-28-5).
The Henry's Law Constant has been taken from a QSAR prediction. The values of representative constituents were determined using the group and bond contribution methods. Henry's Law Constants were predicted to range from 7,143 to 103,352 and from 1,956 to 98,184 Pa.m3/mole for the group and bond contribution methods, respectively.
Key value for chemical safety assessment
Additional information
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