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EC number: 213-485-0 | CAS number: 957-68-6
- 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:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
Aqueous Hydrolysis Rate Program (HYDROWIN), included in the EpiSuite tool of the US EPA.
2. MODEL (incl. version number)
HYDROWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N12C(=O)C(N)C1SCC(COC(=O)C)=C2C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The Aqueous Hydrolysis Rate Program (HYDROWIN) estimates aqueous hydrolysis rate constants for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides and phosphorus esters. HYDROWIN estimates acid- and base-catalyzed rate constants; with the exception of phosphorus esters, it does NOT estimate neutral hydrolysis rate constants. The estimated acid- and base-catalyzed rate constants are used to calculate hydrolysis half-lives and selected pHs. HYDROWIN requires only a chemical structure to make these predictions. Structures are entered into HYDROWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
Half-Life Estimates:
HYDROWIN estimates a half-life based upon the total base- or acid-catalyzed rate constant. When a compound contains more than one hydrolyzable group, individually estimated rate constants are summed to yield the total rate constant. The half-life for base-catalyzed rate constants is calculated at pH 8 from the following equation:
Half-life = 0.6931 / (Kb)(1.0E-6)
where 1.0E-6 (or 0.000001) is the OH- concentration in water at pH 8. A half-life at pH 7 is also reported. The half-life for acid-catalyzed rate constants is calculated at pH 7 where both the OH- and H+ concentrations are 1.0E-7.
Half-lives at different pHs can be determined simply by moving the half-life decimal point one position right or left for each pH unit change. For example, if the base-catalyzed half-life at pH 8 is 1.0 day, it will be 10 days at pH 7, 100 days at pH 6, and 0.1 days at pH 9. If the acid-catalyzed half-life at pH 7 is 1.0 day, it will be 10 days at pH 8, 100 days at pH 9, and 0.1 days at pH 6.
5. APPLICABILITY DOMAIN
The prediction methodology was developed for esters, carbamates, epoxides, halomethanes and alkyl halides.
It must be remembered that the overall hydrolysis rate constant is equal to the acid-catalyzed + the base-catalyzed + the neutral hydrolysis rate constants. If the neutral hydrolysis rate constant is the dominant constant, the acid- or base-catalyzed estimate made by HYDROWIN will not give the true indication of the environmental hydrolysis rate!
In many instances, the pH of the water will determine which rate constant is dominant. This situation applies especially to epoxides, halomethanes and alkyl halides.
In addition to predicting hydrolysis rate constants, the version of HYDROWIN identifies a variety of chemical structure classes that hydrolyze and gives relevant experimental data.
6. ADEQUACY OF THE RESULT
The result is adequate for a first assessment of the hydrolysis rate of the substance. An experimental study will follow. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation of the half-life of the test item in water, applying the programme HYDROWIN v2.00 within the EpiSuite tool of the US EPA.
- GLP compliance:
- no
- Specific details on test material used for the study:
- CC(=O)OCC1=C(N2C(SC1)C(N)C2=O)C(=O)O
- Transformation products:
- not measured
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 231 d
- Type:
- not specified
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 23.1 d
- Type:
- not specified
- Details on results:
- Printout of the programme:
Input:
SMILES : N12C(=O)C(N)C1SCC(COC(=O)C)=C2C(=O)O
CHEM : 7-ACA
MOL FOR: C10 H12 N2 O5 S1
MOL WT : 272.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): -3.40
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : 2E-007
Water Solubility (mg/L): 611
Henry LC (atm-m3/mole) : ------
Output:
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides) - Conclusions:
- Half-Life at pH 8: 23.1 days
Half-Life at pH 7: 231 days - Executive summary:
The hydrolysis rate at 25 °C of the test item was estimated by the QSAR programme HYDROWIN v2.00.
Half-Life at pH 8: 23.1 days
Half-Life at pH 7: 231 days
Reference
Description of key information
The hydrolysis rate at 25 °C of the test item was estimated by the QSAR programme HYDROWIN v2.00.
Half-Life at pH 8: 23.1 days
Half-Life at pH 7: 231 days
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 231 d
- at the temperature of:
- 25 °C
Additional information
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