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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 208-419-2 | CAS number: 527-60-6
- 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
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- September 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
AOPWIN
2. MODEL (incl. version number)
v.1.92a
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc(c(cc(c1)C)C)c1C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.
The rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds.
The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.
- Unambiguous algorithm: please refer to the attached supporting document "Estimation Methodology_AOPWIN "
- Defined domain of applicability: please refer to the attached supporting document "Accuracy & Domain_AOPWIN"
- Appropriate measures of goodness-of-fit and robustness and predictivity: please refer to the attached supporting document "Accuracy & Domain_AOPWIN"
5. APPLICABILITY DOMAIN
- Descriptor domain: please refer to the attached supporting document "Accuracy & Domain_AOPWIN"
- Structural and mechanistic domains: - Structural and mechanistic domains: the substance falls in the structural domain of this model.
6. ADEQUACY OF THE RESULT
The result is considered adequate for hazard/risk assessment since a scientifically valid (Q)SAR model has been used, the substance falls within the applicability domain of the (Q)SAR model and the prediction fits for the regulatory purpose.
For more details, please refer to the On-Line AOPWIN™ User's Guide from EPI Suite v.4.11 available by EPI Suite v.4.11 download:
https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
Data source
Reference
- Reference Type:
- other: Summary report of AOP v1.92 module estimation (Episuite v.4.11)
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- 2,4,6-trimethylphenol
- EC Number:
- 208-419-2
- EC Name:
- 2,4,6-trimethylphenol
- Cas Number:
- 527-60-6
- Molecular formula:
- C9H12O
- IUPAC Name:
- 2,4,6-trimethylphenol
Constituent 1
Study design
- Reference substance:
- no
Results and discussion
Dissipation half-life of parent compound
- Key result
- DT50:
- ca. 0.438 d
- Test condition:
- 12-hr day; 1.5E6 OH/cm3
- Remarks on result:
- other: in silico prediction
Degradation rate constant
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: in silico prediction
- Transformation products:
- not specified
Any other information on results incl. tables
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 0.4080 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.1400 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
**Addition to Aromatic Rings = 23.8825 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 24.4305 E-12 cm3/molecule-sec
HALF-LIFE = 0.438 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 5.254 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
NOTE: Reaction with Nitrate Radicals May Be Important!
Experimental Database: NO Structure Matches
Fraction sorbed to airborne particulates (phi):
1.55E-005 (Junge-Pankow, Mackay avg)
9.91E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
n
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- AOP v1.92 module estimation (Episuite v.4.11):
OVERALL OH Rate Constant = 24.4305 E-12 cm3/molecule-sec
HALF-LIFE = 0.438 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 5.254 Hrs
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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