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EC number: 203-014-7 | CAS number: 102-22-7
- 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- HYDROWIN Program (v2.00) from EPI Suite estimation database
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of the test chemical: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
Common Name: Geranyl phenylacetate
Molecular formula: C18H24O2
Molecular weight: 272.3856 g/mol
Smiles Notation: c1(CC(OC\C=C(\CC\C=C(\C)C)C)=O)ccccc1
InChI: 1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
Substance Type: Organic
Physical State: Liquid (colorless) - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Temp.:
- 25 °C
- Hydrolysis rate constant:
- 0.581 s-1
- Type:
- not specified
- Remarks on result:
- other: at pH greater than 8
- pH:
- 8
- DT50:
- 13.803 d
- Type:
- not specified
- Remarks on result:
- other: other details not available.
- pH:
- 7
- DT50:
- 138.033 d
- Type:
- not specified
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The hydrolysis half life at different pH and rate constant of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is more than 10 days it shows negligible hydrolysis in water.
- Executive summary:
The hydrolysis half life at different pH and rate constant of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is more than 10 days it shows negligible hydrolysis in water.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : c1(CC(=O)(OCC=C(CCC=C(C)C)C))ccccc1
CHEM :
MOL FOR: C18 H24 O2
MOL WT : 272.39
--------------------------- 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: -CH2-Phenyl
** R2: -CH2-CH=CH2
Kb hydrolysis at atom # 3: 5.812E-001 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 5.812E-001 L/mol-sec
Kb Half-Life at pH 8: 13.803 days
Kb Half-Life at pH 7: 138.033 days
Description of key information
The hydrolysis half life at different pH and rate constant of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is more than 10 days it shows negligible hydrolysis in water.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 138.033 d
- at the temperature of:
- 25 °C
Additional information
Predicted data for target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) and supporting weight of evidence studies for its read across chemicals were reviewed for the Hydrolysis endpoint which is summarized below.
In a prediction done to estimate the hydrolysis half life at different pH and rate constant of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) by EPI Suite (Estimation Program Interface, 2017) HydroWin Program v.2.00. Estimated Half life at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is more than 10 days it shows negligible hydrolysis in water.
In a supporting weight of evidence study from authoritative database Hazardous Substance Data Bank ( HSDB, 2017) of read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (CAS no. 10453 -86 -8) hydrolysis rate constant obtained was 0.17 L/mol/sec by structure estimation method and second order reaction. The half life of hydrolysis obtained at pH 7 was 1.3 years and at pH 8 was 47 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate shows negligible hydrolysis.
In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) of read across chemical of read across chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate the hydrolysis rate constant obtained was 0.35 L/mol/sec by base catalysed second order reaction and structure estimation method. The half life of hydrolysis obtained at pH 7 was 231 days and at pH 8 was 23 days. Since half life of hydrolysis at both pHs is more than 10 days so it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate shows negligible hydrolysis.
On the basis of results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) (From EPI Suite ) and for its read across chemicals (from HSDB, 2017) it is concluded that target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to show negligible hydrolysis.
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