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Diss Factsheets
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EC number: 212-454-9 | CAS number: 818-61-1
- 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
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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 adequate and reliable documentation / justification
- Justification for type of information:
- - QMRF: see 'Overall remarks, attachments'.
- QPRF: see 'Executive summary'. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using AOPWIN v1.92
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of test material (from EPISuite CAS inventory): 2-Propenoic acid, 2-hydroxyethyl ester
- Smiles Code: O=C(OCCO)C=C - Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS:
- Computer programme: SRC AopWin v1.92;
- Concentration of OH radicals: 5E+05 molecules/cm³ (northern hemisphere);
- Time frame: 24-hour day;
- Degradation rate constant: 15.2040 E-12 cm³/molecule·s;
- Temperature for which rate constant was calculated: 25 °C. - DT50:
- 25.326 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day; substance presumably within applicability domain
- Executive summary:
QPRF:AOPWIN
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Phototransformation in air
Dependent variable
Hydroxyl reaction rate constant (cm3/molecule*sec)
3.2
Model or submodel name
AOPWIN
Model version
1.92
Reference to QMRF
QMRF: Estimation of Atmospheric Degradation Using AOPWIN v1.92 (EPI Suite v4.11): Hydroxyl Radical Reaction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
3.3
Algorithm
(OECD Principle 2)Domain (On-Line AOPWIN User’s Guide):
As the complete training sets for AOPWIN's estimation methodology are not available, describing a precise estimation domain for this methodology is not possible. There is no information on the number of instances of fragments in the training dataset.
If the substance is a member of one of the following chemical classes, the substance is probably within the applicability domain of the model (based on information by other authors, e.g. Posthumus and Slooff, 2001):
alkanes, haloalkanes, alkenes, haloalkenes, polyenes, terpenes, alkynes, aldehydes, ketones, alcohols, glycols, ethers, esters, epoxides, thiols, thioethers, aliphatic amines, hydrazines, nitrites, nitrates, nitriles, P-containing organics, aromatic compounds (alkylbenzenes, halobenzenes, phenols, PAHs, styrene, methoxybenzene, aniline, nitrobenzene, biphenyl, dibenzofurans, dibenzodioxins)
Fulfilled
The substance is not within the applicability domain of the model if it is a perhalogenated alkane.
Not Fulfilled
Substance is a secondary, tertiary and heterocyclic amine. Estimated values highly uncertain.
Not Fulfilled
3.4
The uncertainty of the prediction
(OECD principle 4)- n = 667
- correlation coefficient r2= 0.963
- standard deviation = 0.218
- absolute mean error = 0.127
- 90% of the estimated rate constants within a factor of two of the experimental data
- 95% of the estimated rate constants within a factor of three of the experimental data
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Reaction rate constants for hydroxyl radicals are the summation of the following mechanisms:
(1) Hydrogen abstraction
(2) Reaction with specific nitrogen and sulphur fragments and reaction with hydroxyl (OH) fragments such as alcohols and phenols
(3) Addition to triple bonds
(4) Addition to olefinic bonds
(5) Addition to aromatic rings
(6) Addition to fused rings
The model works according to the group contribution method which uses fragments and the corresponding reaction values to estimate the reaction rate constant of a given substance.
References
- R Posthumus and W Slooff (2001). Implementation of QSARs in ecotoxicological risk assessments. RIVM report 601516 003. Online: http://rivm.openrepository.com/rivm/bitstream/10029/9559/1/601516003.pdf
- US EPA (2012). On-Line AOPWIN User’s Guide.
Reference
SUMMARY (AOP v1.92): |
HYDROXYL RADICALS (25 °C): |
Hydrogen Abstraction |
5.8590 E-12 cm3/molecule-sec |
Reaction with N, S and -OH |
0.1400 E-12 cm3/molecule-sec |
Addition to Triple Bonds |
0.0000 E-12 cm3/molecule-sec |
Addition to Olefinic Bonds |
9.2050 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 |
15.2040 E-12 cm3/molecule-sec |
Half-life |
1.055 Days (24-hr day; 0.5E6 OH/cm3) |
Half-life |
25.326 Hrs |
Description of key information
After evaporation or exposure to air, 2-hydroxyethyl acrylate will be rapidly degraded by photochemical processes. The substance has an estimated half-life in air of ~25.33 hours. As the cut-off time for reaching the stratosphere is 2 days, the substance is considered to have no potential for reaching the stratosphere and/or long-range atmospheric transport.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of 2-hydroxyethyl acrylate Q)SAR results were used for aerobic biodegradability in water. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment. Therefore, further experimental studies on aerobic biodegradability in water are not provided.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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