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EC number: 701-373-9 | CAS number: -
- 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:
- 2020
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background
material section’ for detailed results including domain evaluation. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB, the aqueous hydrolysis rate constant values were estimated for the individual substances representative of the major components. The estimated base-catalysed rate constants are used to calculate hydrolysis half-lives at selected pHs.
- Estimation method (if used):
- HYDROWIN estimates acid- and base-catalyzed rate constants; with the the exception of phosphorus esters, it does NOT estimate neutral hydrolysis rate constants. The estimated base-catalysed rate constants are used to calculate hydrolysis half-lives and selected pHs.
Since the test substance can be classified as an ester, HYDROWIN program estimated a base-catalyzed rate constant for individual constituents.
The following equation was used in the model:
log Kb = 0.92Es{R1} + 0.31Es{R2} + 2.16 sigma*{R1} + 2.30 sigma*{R2} + 2.10 sigmaX{R1} + 1.25 sigmaX{R2} + 2.67
where Es is the steric factor at the designated position, sigma* is the Taft constant at the designated position, and sigmaX is the Hammett constant at the designated position.
The ester equation regression had the following statistics (Mill et al, 1987):
number = 124
correlation coeff (r) = 0.982
correlation coeff (r2) = 0.965
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-catalysed rate constants is calculated at pH 7 where both the OH- and H+ concentrations are 1.0E-7.
Reference:
Mill, T., Haag, W., Penwell, P., Pettit, T. and Johnson, H. 1987. Environmental Fate and Exposure Studies Development of a PC-SAR for Hydrolysis: Esters, Alkyl Halides and Epoxides. EPA Contract No. 68-02-4254. Menlo Park, CA: SRI International. - Transformation products:
- not specified
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- > 74.38 - <= 328.76 d
- Type:
- (pseudo-)first order (= half-life)
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- > 2.036 - <= 9.001 yr
- Type:
- (pseudo-)first order (= half-life)
- Details on results:
- Identity, SMILES and representative structures of the major constituents of the substance are given below. These are used as inputs for the modelling.
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)CO)cc1
CHEM : Mono-functionalised BADGE with acrylic acid
MOL FOR: C24 H30 O7
MOL WT : 430.50
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 15: 2.440E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 2.440E-002 L/mol-sec
Kb Half-Life at pH 8: 328.762 days
Kb Half-Life at pH 7: 9.001 years
SMILES : c1(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COC(=O)CCCCCCCCCCC)c
c4)cc3)cc2)ccc(OCC(O)CO)cc1
CHEM : Mono-functionalised BADGE with lauric acid
MOL FOR: C51 H70 O10
MOL WT : 843.12
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-
** R2: -CH2-CH3
Kb hydrolysis at atom # 32: 2.848E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)COC(=O)C=C)cc1
CHEM : Di-functionalised BADGE with acrylic acid
MOL FOR: C27 H32 O8
MOL WT : 484.55
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 15: 2.440E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 30: 2.440E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 4.880E-002 L/mol-sec
Kb Half-Life at pH 8: 164.381 days
Kb Half-Life at pH 7: 4.501 years
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)COC(=O)CCCCCCCCCCC)cc1
CHEM : Di-functionalised BADGE with lauric acid and acrylic acid
MOL FOR: C36 H52 O8
MOL WT : 612.81
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 15: 2.440E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-
** R2: -CH2-CH3
Kb hydrolysis at atom # 30: 2.848E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 5.288E-002 L/mol-sec
Kb Half-Life at pH 8: 151.689 days
Kb Half-Life at pH 7: 4.153 years
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(COC(=O)CCCCCCCCCCC)OC(=O
)CCCCCCCCCCC)cc1
CHEM : Tri-functionalised BADGE with mixed functional groups with lauric acid and acrylic acid
MOL FOR: C48 H74 O9
MOL WT : 795.12
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 15: 2.440E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-
** R2: -CH2-CH2-O-CH3
Kb hydrolysis at atom # 29: 6.204E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-
** R2: iso-Propyl-
Kb hydrolysis at atom # 43: 2.141E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 1.079E-001 L/mol-sec
Kb Half-Life at pH 8: 74.378 days
Kb Half-Life at pH 7: 2.036 years
SMILES : c1(C(C)(C)c2c(OCC(O)COC(=O)C=C)ccc(C(C)(C)c3ccc(OCC(O)COC(=O)C=C)cc3)
c2)ccc(OCC(O)COC(=O)C=C)cc1
CHEM : Tri-functionalised BADGE with acrylic acid
MOL FOR: C42 H50 O12
MOL WT : 746.86
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 13: 2.440E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 33: 2.440E-002 L/mol-sec
ESTER: R1-C(=O)-O-R2 R1: -CH=CH2
** R2: -CH2-CH3
Kb hydrolysis at atom # 49: 2.440E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 7.320E-002 L/mol-sec
Kb Half-Life at pH 8: 109.587 days
Kb Half-Life at pH 7: 3.000 years - Validity criteria fulfilled:
- not applicable
- Conclusions:
- The half-life values for the constituents of test substance were from 74.38 to 328.76 days at pH 7 and from 2.036 to 9.001 year at pH 7 at 25 degree Celsius. This indicates that the test substance is considered to be persistent at environmentally relevant pHs.
- Executive summary:
The hydrolysis rate constants and half-life values of the test substance was estimated using the HYDROWIN v2.0 program (EPI SuiteTM v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the half-life values were estimated for the individual components at pH 7 and pH 8. SMILES codes were used as the input parameter for the BCF value estimation for the individual constituents. The half-life values for the constituents of test substance were from 74.38 to 328.76 days at pH 7 and from 2.036 to 9.001 year at pH 7 at 25 degree Celsius. This indicates that the test substance is considered to be persistent at environmentally relevant pHs (US EPA, 2020).
Reference
Description of key information
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 74.38 d
- at the temperature of:
- 25 °C
Additional information
The hydrolysis rate constants and half-life values of the test substance was estimated using the HYDROWIN v2.0 program (EPI SuiteTM v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the half-life values were estimated for the individual components at pH 7 and pH 8. SMILES codes were used as the input parameter for the BCF value estimation for the individual constituents. The half-life values for the constituents of test substance were from 74.38 to 328.76 days at pH 7 and from 2.036 to 9.001 year at pH 7 at 25 degree Celsius. This indicates that the test substance is considered to be persistent at environmentally relevant pHs (US EPA, 2020).
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.
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