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EC number: 289-200-9 | CAS number: 86178-38-3
- 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, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- As a screening tool the US-EPA model KOCWIN v2.00 was used. According the the result with the MCI method it was considered not necessary to carry out an experimental study.
- Principles of method if other than guideline:
- This section is a excerpt from PCKOCWIN documentation. More details are available in the user guide integrated in the software.
PCKOCWIN (version 2) estimates Koc with two separate estimation methodologies:
(1) estimation using first-order Molecular Connectivity Index (MCI)
(2) estimation using log Kow (octanol-water partition coefficient)
(1) The same methodology as described in (Meylan et al, 1992) was used to develop the QSAR equations utilizing Molecular Connectivity Index (MCI). Two separate regressions were performed. The first regression related log Koc of non-polar compounds to the first-order MCI. As noted above, non-polar compounds are now designated as "compounds having no correction factors" which simply means the MCI descriptor alone can adequately predict the Koc. Measured log Koc values were fit to a simple linear equation of the form:
log Koc = a MCI + b
where a and b are the coefficients fit by least-square analysis.
The second regression included the 447 compounds having correction factors. Correction factors are specific chemical classes or structural fragments. The regression coefficients were derived via multiple linear regression of the correction descriptors to the residual error of the prediction from the non-polar equation.
final MCI equation:
log Koc = 0.5213 MCI + 0.60 + SPfN
where SPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
(2) Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method. The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
One non-polar compound was removed from the regression (hexabromobiphenyl) because it was the only compound without a recommended experimental log Kow and the accuracy of its estimated log Kow (9.10) is suspect. This equation is used for any compound having no correction factors.
For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:
log Koc = 0.55313 Log Kow + 0.9251 + SPfN
where SPfN is the summation of the products of all applicable correction factor coefficients from Appendix D multiplied by the number of times (N) that factor is counted for the structure.
Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. - Key result
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 450 L/kg
- pH:
- 7
- Temp.:
- 25 °C
- Transformation products:
- not measured
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Based on PCKOCWIN v2.00, Koc is calculated according to 2 equations: according to MCI (Molecular Connectivity Indices) or to correlation with Kow. The former is considered to provide more accurate results, so according to MCI, the potentail for adsorption is estimated to be: Koc = 450 (logKoc = 2.65)
- Executive summary:
As a screening for this property, it has been made use of US-EPA's QSAR software PCKOCWIN v2.00, part of EPISUITE.
According to the MCI method koc is estimated as equal to 450 (logKoc = 2.65). Considering the result suggesting a fairly low potential for adsorption no further experiment has been carried out.
Reference
SMILES : C=CC(=O)OC1CC(CC(C1)C)(C)C
CHEM : 2-Propenoic acid, 3,3,5-trimethylcyclohexyl ester
MOL FOR: C12 H20 O2
MOL WT : 196.29
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.427
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9500
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 2.6531
Estimated Koc: 449.8 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : 4.60
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4695
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 3.4039
Estimated Koc: 2535 L/kg <===========
Description of key information
The adsorption/desorption coefficient of 3.3.5-TRIMETHYLCYCLOHEXYL ACRYLATE (CAS 86178-38-3) was estimated using the recommended QSAR model KOCWIN v2.00, via the MCI method.
The estimated Koc value was equal to 450 L/kg and the log Koc is therefore equal to 2.65.
Key value for chemical safety assessment
- Koc at 20 °C:
- 450
Additional information
[LogKoc: 2.65]
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