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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: - | CAS number: -
- 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
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted, well-documented calculation method
- Justification for type of information:
- 1. SOFTWARE
US EPA (2012). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
Model KOCWIN, version 2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc(c(ccc1)C(c(cccc2)c2)C)c1 (ECHA"s Reference Substance SMILES notation "CC(c1ccccc1)c2ccccc2O" results in the same structure)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: yes, log Koc/Koc
- Unambiguous algorithm: yes
- Defined domain of applicability: see under Attached justification
5. APPLICABILITY DOMAIN
- Descriptor domain: specified by MCI, by log Kow, and by molecular fragments
- Similarity with analogues in the training set: yes
- Other considerations: for more detailed information see under Attached justification
6. ADEQUACY OF THE RESULT
Result of the prediction is used as information for the mono-substituted constituents of the registration substance phenol, styrenated and as weight of evidence information on the Koc of the substance. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version: US EPA (2012). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
- Model(s) used: model KOCWIN, version 2.00
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- other: calculation from log Kow
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Phenol, 2-(1-phenylethyl)-
- Type:
- Koc
- Value:
- 1 324 L/kg
- Remarks on result:
- other: calculated value (estimate from log Kow)
- Type:
- log Koc
- Value:
- 3.122
- Temp.:
- 20 °C
- Remarks on result:
- other: calculated value (estimate from log Kow)
- Remarks on result:
- not measured/tested
- Remarks:
- log Koc is estimated by a (Q)SAR method
- Validity criteria fulfilled:
- not applicable
Reference
Koc Estimate from MCI
First Order Molecular Connectivity Index: 7.288
Non-Corrected Log Koc (0.5213 MCI + 0.60): 4.3989
Fragment correction(s):
1 Aromatic Hydroxy (aromatic-OH): -0.0966
Corrected Log Koc: 4.3023
Estimated Koc: 20,060 L/kg
Koc Estimate from Log Kow
Log Kow (KOWWIN estimate): 3.67
Non-Corrected Log Koc (= 0.55313 logKow + 0.9251): 2.9551
Fragment correction(s):
1 Aromatic Hydroxy (aromatic-OH): -0.1668
Corrected Log Koc: 3.1219
Estimated Koc: 1,324 L/kg
Estimate from log Kow is used as key value, because estimates from log Kow (EU TGD 3, 2003) have been used in an environmental risk assessment by an competent authority (Environment Agency) of an EU member state (UK).
Description of key information
Koc values were determined using an accepted calculation method (program KOCWIN v2.00 included in US EPA EPI Suite 4.11). Calculation is based on log Kow adapting the result by fragment correction for the phenolic hydroxyl group.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 324
Additional information
Measured (log) Koc values are not available for phenol, mono- & distyrenated. As substitute, values were calculated for the two constituents of phenol, styrenated - mono- and distyrenated phenol - using the program KOCWIN v2.00 included in the estimation tool US EPA EPI Suite vers. 4.11.
For 2-(1-phenylethyl)phenol, representing monostyrenated phenol, a log Koc of 3.1219 (Koc 1324) was calculated (estimated from log Kow adapted by fragment correction for the phenolic hydroxyl group). Applying the same methodology, a log Koc of 4.3167 (Koc 20,735) was calculated for 2,4-bis(1-phenylethyl)phenol representing distyrenated phenol. To characterise the total of phenol, mono- & distyrenated (LS 500), the Koc of 1324 was selected as monostyrenated phenol accounts for about two-thirds of phenol, mono- & distyrenated. Combined data indicate that phenol, mono- & distyrenated will predominantly be distributed to soil/sediment and that mobility in soil/sediment will be low.
[LogKoc: 3.1219]
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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