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Diss Factsheets
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EC number: 256-170-3 | CAS number: 44914-03-6
- 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
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 28, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Structurally, 2-MBA contains moieties that have experimental group rate constants utilized by the software (AOPWIN) to calculate the OH radical reaction rate constants. Additionally, comparative evaluation with the experimental value of the analogous compound ethyl acrylate (also in the training set) indicates the conservative nature of this estimate. Thus, it is within the domain.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR simulation report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR Results
- Principles of method if other than guideline:
- AOPWIN v1.92 as implemented through EPI Suite v4.10
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-MBA
- IUPAC Name:
- 2-MBA
- Reference substance name:
- 2-methylbutyl acrylate
- EC Number:
- 256-170-3
- EC Name:
- 2-methylbutyl acrylate
- Cas Number:
- 44914-03-6
- Molecular formula:
- C8H14O2
- IUPAC Name:
- 2-methylbutyl prop-2-enoate
- Details on test material:
- CAS No. 44914-03-6
SMILES: O=C(OCC(CC)C)C=C
Constituent 1
Constituent 2
Study design
- Estimation method (if used):
- EPI Suite module AOPWIN (v1.92) utilizes experimentally determined group rate constants to estimate the overall OH radical reaction rate constant for a chemical. EPI Suite is a valid QSAR and this substance is within the applicability domain since there are analogous substances in the training set.
- Light source:
- other: Not Applicable (QSAR)
- Details on light source:
- Not applicable
- Details on test conditions:
- QSAR
Results and discussion
Dissipation half-life of parent compound
- DT50:
- 1.04 d
- Test condition:
- QSAR simulation
Any other information on results incl. tables
Validity of Model (OECD 5 principles):
1) Defined endpoint: Photodegradation rate
2) Unambiguous algorithm: The predicted value of the rate constant for reaction with hydroxyl radicals is
calculated through the following equation: overall OH rate const = ∑F(x)k{group}
where F(x) is the substituent scale factor and k{group} is the hydroxyl radical reaction rate constant for each individual chemical group in the test species.
3) Applicability domain: the software's training set contains several alkyl ester acrylate compounds and numerous other esters which are structurally related to the test substance. This is not an exhaustive list of all chemical species in the reference data, merely those which may be grouped with the test compound. The test substance is therefore within the applicability domain of the model.
4) Statistical characterization: Statistical variation of 25 pairs of experimental and predicted photodegradation rates for alkyl esters and alkyl acrylates indicates that there is a 0.966 correlation coefficient (r-squared), a standard deviation of 0.120 and an absolute mean error of 0.107.
5) Mechanistic interpretation: The primary mechanism of photolysis is through indirect photodegradation by reaction with hydroxyl radicals which are produced during the daylight hours.
Please see attached QMRF and QPRF for justification of model and applicability.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- This model conforms with the 5 principles set forth by OECD for validation of QSAR models.
- Conclusions:
- The half life of 2-methylbutyl acrylate, assuming a 24 hour day and hydroxyl radical concentrations in the atmosphere of 5.0E5 OH radicals / cm3, is estimated to be 1.04 days. This indicates that the test material is not expected to be persistent in the atmosphere and long range transport is not expected.
- Executive summary:
Photolysis of 2-metylbutyl acrylate (2-MBA) was estimated utilizing the AOPWIN v1.92 module of EPISuite v4.10. Structurally, 2-MBA contains moieties that are part of the training set of the software and is thus, within the predictive domain of the software.
The half-life/DT50 (50% decline times) of the test substance, assuming a 24 hour day and hydroxyl radical concentrations in the atmosphere of 5.0E5 OH radicals / cm3, was predicted to be 1.04 days. This indicates that the test material is not expected to be persistent in the atmosphere and long range transport is not expected.
This study is classified as an acceptable QSAR and satisfies the requirements for photolysis study. It is pertinent to the fate of 2-methylbutyl acrylate
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