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EC number: 216-835-0 | CAS number: 1678-91-7
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- Adsorption modelling
- 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:
- For calculation of the soil adsorption coefficient (koc) of ethylcyclohexane the EPI (Estimation Programs Interface) Suite™, a Windows®-based suite of physicall-chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), was used. The included program KOCWIN estimates the koc using two different estimation methodologies:
1. the Sabljic molecular connectivity method with improved correction factors
2. the traditional method based on log KOW
The Sabljic molecular connectivity method is solely based on the Molecular Connectivity Index (MCI) which is a method that runs directly from structure to activity. Molecular Connectivity Indices are representation of molecular structure. The molecule is regarded as a sum of the bonds connecting pairs of atoms
which are encoded by the cardinal number (delta) and represents the count of all bonded atoms other than hydrogen. The molecule is than splitted into fragments which are encoded by the corresponding delta values. The delta value of each atom forming a bond pair designate a bond value and these values are then summed over all the bonds to calculate the molecular connectivity index. The traditional method using measured Kow values uses correlations between the log Kow and the Koc. For polar and non-polar compunds separate regression equations are used. - Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals, ECHA, May 2008
- Deviations:
- not applicable
- GLP compliance:
- not specified
- Type of method:
- other: QSAR
- Media:
- other: not applicable
- Radiolabelling:
- not specified
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Analytical monitoring:
- not required
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- See "Principles of method if other than guideline"
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 446.1 L/kg
- Remarks on result:
- other: MCI method, pH, temp. and %carbon not applicabel
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- 9 062 L/kg
- Remarks on result:
- other: log Kow method, pH, temp. and %carbon not applicabel
- Transformation products:
- not specified
- Validity criteria fulfilled:
- yes
- Conclusions:
- It can be concluded that ethylcyclohexane is very likely to adsorb to soil or sediment (Koc = 446 and 9062 L/kg; log Koc = 2.65 and 3.96). The KOC values derived with EPISuite™, based on the MCI-model and the Kow method, can be considered reliable for both modelling and environmental fate assessments.
- Executive summary:
The adsorption coeffcient log Koc of ethylcyclohexane was determined by a non-experimental calculation method.
Ethylcyclohexane is a slightly water soluble, non-polar organic substance.
As a very hydrophobic substance, supported by its measured Kow of 4.56, it is expected that ethylcyclohexane would strongly adsorb to organic matter in soil to an appreciable extent.
This is confirmed by the estimated log KOC values of 2.65 and 3.96.
According to the EPI SUITE User's Guide, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results.
For risk assessment purposes the calculated log Koc of 3.96 is used as a worst case value.
Reference
SMILES : CCC1CCCCC1
CHEM :
MOL FOR: C8 H16
MOL WT : 112.22
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 3.932
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.6495
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 2.6495
Estimated Koc: 446.1 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 4.56
Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 3.9572
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 3.9572
Estimated Koc: 9062 L/kg <===========
Description of key information
The adsorption coeffcient log Koc of ethylcyclohexane was determined by a non-experimental calculation method.
Ethylcyclohexane is a slightly water soluble, non-polar organic substance.
As a very hydrophobic substance, supported by its measured Kow of 4.56, it is expected that ethylcyclohexane would strongly adsorb to organic matter in soil to an appreciable extent.
This is confirmed by the estimated log KOC values of 2.65 and 3.96.
According to the EPI SUITE User's Guide, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results.
For risk assessment purposes the calculated log Koc of 3.96 is used as a worst case value.
Key value for chemical safety assessment
- Koc at 20 °C:
- 9 062
Additional information
[LogKoc: 3.96]
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