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Diss Factsheets
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EC number: 203-450-8 | CAS number: 106-99-0
- 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
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- 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 limited documentation / justification
- Principles of method if other than guideline:
- The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
- Specific details on test material used for the study:
- Buta-1,3-butadiene (SMILE C(C=C)=C)
- Light source:
- sunlight
- Reference substance:
- no
- Key result
- DT50:
- 1.927 h
- Test condition:
- OH radicals reaction
- Remarks on result:
- other: QSAR prediction result
- Key result
- DT50:
- 33.96 h
- Test condition:
- Ozone reaction
- Remarks on result:
- other: QSAR prediction result
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: QSAR prediction result
- Key result
- Reaction with:
- ozone
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: QSAR prediction result
- Validity criteria fulfilled:
- yes
- Conclusions:
- The reference substance is not predicted to be persistent in air.
- Executive summary:
AOPwin was used to predicte 1,3 -butadiene persistence in air. The half-life with OH radicals reaction was predicted to be 0.161 d (12 -h day; 1.56 OH/cm3) or 1.927 h. The half-life with ozone reaction was predicted to be 1.415 d (at 7E11 mol/cm3) or 33.96 h). 1,3 -butadiene is not predicted to be persistent in air and is predicted to be mainly degraded by reaction with OH radicals. AOPwin estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical. Atmospheric half-live is calculated using assumed average hydroxyl radical and ozone concentrations.
- Endpoint:
- phototransformation in air
- Type of information:
- other: Calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP, non guideline, published in peer reviewed literature, acceptable with restrictions
- Principles of method if other than guideline:
- Measured data from author and other investigators were quality assessed and then used to develop rate constants for different chemicals. The author applied a least squares analysis of degradation rate constants to calculate a preferred value.
- GLP compliance:
- no
- Remarks:
- No data reported
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material:
No data reported - Estimation method (if used):
- No data reported
- Light source:
- not specified
- Details on light source:
- No data reported
- Details on test conditions:
- No data reported
- Preliminary study:
- No data reported
- Test performance:
- No data reported
- Key result
- DT50:
- 3.2 d
- Test condition:
- Based on a rate constant of 1E-13 cm3 molecule-1sec-1 with NO3
- Results with reference substance:
- No data reported
- Conclusions:
- The estimated half life of 1,3-butadiene is 3.2 days based on a recommended reaction rate with NO3 and the concentration of NO3 of 2.5E7 molecules/cm3 in clean air (as used in the EU RAR).
- Executive summary:
Measured data from author and other investigators were quality assessed and then used to develop rate constants for different chemicals. Therefore, this value represents a valid rate constant for 1,3-butadiene based on all valid studies at the time of publication. The half life is longer than that reported in the EU RAR for buta-1,3 -diene as a more recent review was available by Atkinson that derived an updated rate constant.
Referenceopen allclose all
The half-life with OH radicals reaction was predicted to be 0.161 d (12 -h day; 1.56 OH/cm3) or 1.927 h. The half-life with ozone reaction was predicted to be 1.415 d (at 7E11 mol/cm3) or 33.96 h).
Author reports a recommended rate constant of 1E-13 cm3 molecule-1sec-1. Half life is calculated based on this rate constant and a NO3 concentration of 2.5E7 molecule.cm-3
Description of key information
Atmospheric photooxidation half-lives of 1,3-butadiene were predicted to be 1.93 h (hydroxyl radicals), 34.0 h (ozone), and 76.8 h (NO3 radicals). 1,3 -butadiene is not predicted to be persistent in air and is predicted to be mainly degraded by reaction with OH radicals. The reaction rates with ozone and NO3 are less rapid, and therefore less important than the reaction rate with hydroxyl radicals during daylight hours. However, at night, when the concentration of hydroxyl radicals falls to negligible levels, the degradation processes that involve ozone and NO3 will predominate.
Key value for chemical safety assessment
- Half-life in air:
- 1.93 h
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 s-1
Additional information
AOPwin was used to predict 1,3 -butadiene persistence in air. The half-life with OH radicals reaction was predicted to be 0.161 d (12 -h day; 1.56 OH/cm3) or 1.927 h. The half-life with ozone reaction was predicted to be 1.415 d (at 7E11 mol/cm3) or 33.96 h). 1,3 -butadiene is not predicted to be persistent in air and is predicted to be mainly degraded by reaction with OH radicals. AOPwin estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical. Atmospheric half-live is calculated using assumed average hydroxyl radical and ozone concentrations.
The estimated half life of 1,3-butadiene is 3.2 days (76.8 h) based on a recommended reaction rate with NO3 and the concentration of NO3 of 2.5E7 molecules/cm3 in clean air (as used in the EU RAR).
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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