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EC number: 275-702-5 | CAS number: 71617-10-2
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The (Q)SAR is an accepted calculation method, therefore generally being considered as reliable study with restrictions. As this approach is taken from (1) ECHA's Guidance on information requirements and chemical safety assessment - Chapter R.7a: Endpoint specific guidance, and from (2) "European Chemical Bureau Technical Guidance Document on Risk Assessment Part III", the computation method is considered a valid.
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- The adsorption coefficient of the substance was estimated using different QSPR estimation methods.
- GLP compliance:
- no
- Type of method:
- other: QSPR estimation
- Media:
- other: QSPR estimation
- Test temperature:
- Computation referring to a temperature of 20 °C.
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc):
The adsorption coefficient of the substance was estimated with the KOCWIN modelling program (version 2) by using the first-order Molecular Connectivity Index (MCI) and by using the octanol-water partition coefficient (log Kow). Additionally, different equations based on a correlation of the Koc and Kow values were applied (Gerstl 1990, Sabljic et al. 1995). Furthermore the Koc was calculated using EUSES 2.1.2 (Chemical class for Koc-QSAR: Ester). - Type:
- Koc
- Value:
- 4 496
- Temp.:
- 20 °C
- Remarks on result:
- other: Geometric mean of Koc values determined with five approaches
- Type:
- log Koc
- Value:
- 3.653
- Temp.:
- 20 °C
- Remarks on result:
- other: Geometric mean of Koc values determined with five approaches
- Type:
- log Koc
- Value:
- 3.11
- Temp.:
- 20 °C
- Remarks on result:
- other: PCKOCWIN MCI
- Type:
- log Koc
- Value:
- 3.65
- Temp.:
- 20 °C
- Remarks on result:
- other: PCKOCWIN log KOW
- Type:
- log Koc
- Value:
- 4.02
- Temp.:
- 20 °C
- Remarks on result:
- other: Gerstl method
- Type:
- log Koc
- Value:
- 4.11
- Temp.:
- 20 °C
- Remarks on result:
- other: Sabljic et al. (mainly hydrophobic substances)
- Type:
- log Koc
- Value:
- 3.47
- Temp.:
- 20 °C
- Remarks on result:
- other: EUSES 2.1.2 (Chemical class for Koc-QSAR: Esters)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The QSPR-estimated adsorption coefficient of the substance is Koc = 4496 L/kg (log Koc = 3.65). It is proposed to use this value further in the chemical safety assessment. The substance has a "slight mobility" in soil (acc. to McCall et al. 1981).
- Executive summary:
The purpose of this study was to determine the Koc of test item by the use of non experimental methods. As no single computational model could be identified which would fit completely to this task, the Koc was calculated from the geometric mean of the results generated by five individual QSPR approaches.
The adsorption coefficient of the substance was estimated with the KOCWIN program using the Molecular Connectivity Index and the octanol-water partition coefficient of the substance. Further, two equations were used for the computation of the adsorption coefficient that were derived from the regression of experimental log Koc and log Kow values (Gerstl 1990, Sabljicet al. 1995) and the EUSES 2.1.2 QSAR calculation (chemical class: Esters). The approaches gave a coherent set of five data points for the log Koc value. The geometric mean log Koc value calculated from these five data points was 3.65 (Koc = 4496). It is proposed to use this value further in the chemical safety assessment.
Finally, based on the classification of soil mobility potential as given in McCall et al.1981, with a Koc 2000 - 5000 the substance is to be classified as slightly mobile in soil (McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC, Washington DC).
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly
Referenceopen allclose all
SMILES : CC(C)CCOC(=O)C=Cc1ccc(OC)cc1
CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester
MOL FOR: C15 H20 O3
MOL WT : 248.32
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.613
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0900
Fragment Correction(s):
1 Ether, aromatic (-C-O-C-) ........... : -0.6791
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.1139
Estimated Koc: 1300 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 4.95
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6631
Fragment Correction(s):
1 Ether, aromatic (-C-O-C-) ........... : 0.0559
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 3.6534
Estimated Koc: 4502 L/kg <===========
Equation from Gerstl (1990): log KOC = 0.679 · log KOW + 0.663 (n = 419, r2 = 0.831)
Computation for test substance: log KOC = 0.679 · 4.95 + 0.663
The result is: log KOC = 4.02
Equation from Sabljic et al.(1995), mainly hydrophobic substances: log KOC = 0.81 · log KOW + 0.10 (n = 81, r2 = 0.89)
Computation for test substance: log KOC = 0.81 · 4.95 + 0.10
The result is: log KOC = 4.11
Description of key information
As the substance and its relevant degradation products decompose rapidly testing of adsorption/desorption of the substance is not necessary according to Regulation (EC) No 1907/2006, Annex VIII, column 2.
The log Koc value was predicted with the program KOCWIN and with two QSPR methods and EUSES 2.1.2. The mean Koc of 4496 indicates that the substance is slightly mobile in soil and sediment according to the classification scheme of McCall et al. (1981). This value was used for PNEC sediment and soil derivation and exposure calculations.
Key value for chemical safety assessment
- Koc at 20 °C:
- 4 496
Additional information
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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