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Diss Factsheets
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EC number: 219-606-3 | CAS number: 2478-10-6
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) 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 of aqueous hydrolysis rate constant. Software used: SRC HYDROWIN v2.00
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES code: O=C(OCCCCO)C=C
- Estimation method (if used):
- HYDROWIN v2.00 (chemical class: Ester)
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 1.061 yr
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: Kb half-life; The substance is not within the applicability domain of the model.
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 10.607 yr
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: Kb half-life; The substance is within the applicability domain of the model.
- Other kinetic parameters:
- Kb hydrolysis at atom #2: 2.071E-002 L/mol*sec
Total Kb for pH > 8 at 25 °C: 2.071E-002 L/mol*sec - Executive summary:
QPRF: HYDROWIN v2.00
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
see "Data source > Reference > Report date"
2.2
QPRF author and contact details
BASF SE, Dept. for Product Safety, Ludwigshafen, Germany
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Aqueous hydrolysis rate
Dependent variable
Hydrolytic half-life
3.2
Algorithm
(OECD Principle 2)Model or submodel name
HYDROWIN
Model version
v. 2.00
Reference to QMRF
Estimation of Aqueous Hydrolysis Rate Constants using HYDROWIN v2.00 (EPI Suite v4.11) (QMRF)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- SMILES: structure of the compound as SMILES notation
Fragment values:
- Taft constant (sigma*)
- Steric factor (Es)
- Hammett constants (sigma-meta and sigma-para)
3.3
Applicability domain
(OECD principle 3)Domains:
1) Chemical class
An equation for the estimation of the aqueous hydrolytic rate constant is available for the chemical class of the substance.
2) Fragments (On-Line HYDROWIN User’s Guide, Appendix E)
Not all fragments were identified.
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), hydrolysis kinetics are usually determined experimentally. The guidance document also lists HYDROWIN as a means to estimate the hydrolytic half-life. The estimation is limited to only a few chemical classes. The model marks uncertainties of the estimate due to substitute values for missing fragments. As yet, the QSAR equations in HYDROWIN have not been rigorously tested with an external validation dataset. Currently, the number of chemicals with evaluated hydrolysis rates is relatively small in number, and the available data have been used to train the QSAR regressions. The training data set for esters has an acceptable size (n = 124). Equations for the other chemical classes were developed on very small databases (n = 7 to 20); therefore the reliability of estimations for members of other chemical classes than esters is low.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Hydrolysis is a common degradation route in the environment, where reaction of a substance with water with a net exchange of the X group with an OH at the reaction centre such that RX + H2O →ROH + HX. Hydrolysis is often dependent upon pH as the reaction is commonly catalysed by hydrogen or hydroxide ions.
The model uses the principle of linear free energy relationships (LFER) to estimate the aqueous hydrolysis rate.
References
- US EPA (2012). On-Line HYDROWIN User’s Guide, Appendix E: Fragment Substituent Values Used by HYDROWIN.
- ECHA (2012). REACH Guidance Document R.7b, (Nov. 2012).69 pp.
Identified fragments for the current substance:
Fragment
Es
sigma*
sigma-meta
sigma-para
Fragment identified by HYDROWIN
Substitute fragment (warning by HYDROWIN)
Name of R group according to HYDROWIN
-CH=CH2
-3.19
0.07
0.08
-0.09
yes
no
R1
Unidentified fragments for the current substance: n-Butyl
Reference
Description of key information
The study does not need to be conducted as the substance is readily biodegradable. Supporting QSAR data shows that in contact with water, the substance will hydrolyse slowly (half-life ≥12 hours).
The substance has an estimated half-life in water of ~10.6 years at pH 7 and ~1.1 year at pH 8.
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 4-hydroxybutyl acrylate (Q)SAR results were used for hydrolysis. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be not entirely adequately fulfilled, as unidentified fragments were identified. Nevertheless, the QSAR data provides an indication of the hydrolysis rate.
Furthermore, as the substance is readily biodegradable, further experimental studies on hydrolysis 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.