Registration Dossier
Registration Dossier
Diss Factsheets
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EC number: 201-297-1 | CAS number: 80-62-6
- 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
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:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
1. SOFTWARE
EPIWIN v4.10/ SRC AOP v1.92
2. MODEL
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996). AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995). In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from more recent experimental data.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OC)C(=C)C
4. ACCURANCY & DOMAIN
Estimation Accuracy - Hydroxyl Radical Estimation Accuracy of AOPWIN
An Appendix is available which is a compilation of experimentally determined gas-phase, hydroxyl radical rate constants for more than 660 organic chemicals at room temperatures. Most experimental values were taken from Atkinson (1989, 1994) and Kwok and Atkinson (1995). This Appendix also lists the rate constant estimations made by the Atmospheric Oxidation Program (AOPWIN).
A figure is available which is a graphical representation of the correlation between the experimental OH rate constants and the rate constants estimated by the AOP program. The correlation includes 667 compounds; most experimental values containing a "less than" sign (<) were excluded. Since the range of experimental rate constants spans nearly six orders of magnitude, a statistical correlation was computed on a logarithmic basis ... comparing experimental to estimated values:
AOPWIN
correlation coefficient (r2) 0.963
standard deviation (sd) 0.218
absolute mean error (me) 0.127
For the 667 AOPWIN estimations, 90% are within a factor of two of the experimental value and 95% are within a factor of three. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using SRC AOP (v1.92)
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 500000 molecules/cm3
- Degradation rate constant: 18.34xE-12 cm3/molecules*s
- Computer programme: SRC AOP v1.92
- Other: assuming a 24-hour day - DT50:
- 20.99 h
- Test condition:
- for reactions with hydroxyl radicals
- DT50:
- 24.179 h
- Test condition:
- for reactions with ozone
- Conclusions:
- Using EPA's standard modelling method, the half-life was determined to be 21 h for the reaction with hydroxyl radicals, 24.2 h for the reaction with ozone and 9.2 h combined.
- Executive summary:
Using EPA's standard modelling method, the half-life was determined to be 21 h for the reaction with hydroxyl radicals, 24.2 h for the reaction with ozone and 9.2 h combined.
Reference
SMILES : O=C(OC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, methyl ester
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 0.3536 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 17.9900 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 18.3436 E-12 cm3/molecule-sec
HALF-LIFE = 0.875 Days (24-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 20.991 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
OVERALL OZONE Rate Constant = 1.137500 E-17 cm3/molecule-sec
HALF-LIFE = 1.007 Days (at 7E11 mol/cm3)
HALF-LIFE = 24.179 Hrs
Experimental Database Structure Match:
Chem Name : Methyl methacrylate
CAS Number: 000080-62-6
Exper OH rate constant : 26 E-12 cm3/molecule-sec
Exper OH Reference: SAUNDERS,SM ET AL. (1993)
Exper Ozone rate constant: --- cm3/molecule-sec
Exper NO3 rate constant : --- cm3/molecule-sec
Fraction sorbed to airborne particulates (phi):
4.7E-008 (Junge-Pankow, Mackay avg)
3.61E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Description of key information
After evaporation or exposure to air, methyl methacrylate will be rapidly degraded by photochemical processes.
Key value for chemical safety assessment
- Half-life in air:
- 20.99 h
- Degradation rate constant with OH radicals:
- 0 m³ molecule-1 s-1
Additional information
The phototransformation of methyl methacrylate was investigated in several studies. The results of Saunders et al. (1992) and Howard (1991) showed a atmospheric halftime clearly below one day. Another calculation using EpiWin v4.10 AOP v1.92 showed a rate constant for the reaction of methyl methacrylate with hydroxyl radicals in the atmosphere of 18.34E-12 cm³/molecule*s. From this rate constant half-life for the reaction of OH radicals with the test substance is calculated as 20.99 h assuming a 24 h-day.
In conclusion, after evaporation or exposure to air, methyl methacrylate will be rapidly degraded by photochemical processes.
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