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EC number: 209-235-5 | CAS number: 562-74-3
- 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
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 017
- Reference Type:
- other: Estimation Sofware
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
Study design
- Test temperature:
- 25 °C
Batch equilibrium or other method
- Computational methods:
- - Other: log Kow used for estimation: 3.26 (reference, see section 4.7)
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- log Koc
- Value:
- 2.32 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Type:
- Koc
- Value:
- 207.4 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
SMILES: OC(CCC(=C1)C)(C1)C(C)C
CHEM: 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-
MOL FOR: C10H18O1
MOL WT: 154.25
Koc Estimate from Log Kow |
|
Log Kow (User entered ) |
3.26 |
Non-Corrected Log Koc |
2.7283 |
|
|
Fragment Correction(s) |
|
1 Aliphatic Alcohol (-C-OH) |
-0.4114 |
Corrected Log Koc |
2.3169 |
|
|
Estimated Koc |
207.4 L/kg |
Applicant's summary and conclusion
- Executive summary:
QPRF: KOCWIN v2.00 (18 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): Estimation using log Kow
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
- log Kow (for log Kow method; optional)
Descriptor values
- Chemical structure
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)Substance within range (154.25 g/mol)
2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)
Substance within range (3.26)
3) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
fulfilled
3.4
The uncertainty of the prediction
(OECD principle 4)Nonpolar compounds: n = 68; r2=0.478, average dev. = 0.371
Polar compounds: n = 447, r²=0.855, std. dev. = 0.396, average dev. = 0.307
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: p-menth-1-en-4-ol CAS-#: 562-74-3 SMILES: OC(CCC(=C1)C)(C1)C(C)C Molecular weight (g/mol): 154.25 Log Kow (experimental data): 3.26 Reference: SRC PysProp: GRIFFIN,S ET AL. (1999) Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32.04 665.02 224.4 -2.11 8.12 Validation set 73.14 504.12 277.8 -5.98 8.68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of training and validation set. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) Aliphatic Alcohol (-C-OH) -0.411443 21 1 1
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