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EC number: 212-454-9 | CAS number: 818-61-1
SUMMARY (AOP v1.92):
HYDROXYL RADICALS (25 °C):
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
Addition to Fused Rings
Overall OH Rate Constant
15.2040 E-12 cm3/molecule-sec
1.055 Days (24-hr day; 0.5E6 OH/cm3)
See “Test material identity”
Date of QPRF
See “Data Source (Reference)”
QPRF author and contact details
Endpoint(OECD Principle 1)
Phototransformation in air
Hydroxyl reaction rate constant (cm3/molecule*sec)
Model or submodel name
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
- Structure fragments
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)
The substance is not within the applicability domain of the model if it is a perhalogenated alkane.
Substance is a secondary, tertiary and heterocyclic amine. Estimated values highly uncertain.
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
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.
- 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.
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.
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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