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Diss Factsheets
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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
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- 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
Reference
- Reference Type:
- other: EPISuite calculation
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using AOPWIN v1.92
- GLP compliance:
- no
Test material
- Reference substance name:
- p-menth-1-en-4-ol
- EC Number:
- 209-235-5
- EC Name:
- p-menth-1-en-4-ol
- Cas Number:
- 562-74-3
- Molecular formula:
- C10H18O
- IUPAC Name:
- 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
- Test material form:
- liquid
Constituent 1
Study design
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 500000/cm³
- Degradation rate constant: 103.95 cm³/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: SRC AOP v1.92
- Calculated t 1/2 is based on a 24 h day
Results and discussion
Dissipation half-life of parent compound
- Key result
- DT50:
- 3.7 h
- Test condition:
- half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day;
- Remarks on result:
- other: substance presumably within applicability domain
Any other information on results incl. tables
Estimate refers to the uncharged molecule.
AOP Program (v1.92) Results:
SMILES: OC(CCC(=C1)C)(C1)C(C)C
CHEM: 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-
MOL FOR: C10 H18 O1
MOL WT: 154.25
Hydrogen Abstraction = 16.9061 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 = 86.9000 E-12 cm³/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm³/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm³/molecule-sec
OVERALL OH Rate Constant = 103.9461 E-12 cm³/molecule-sec
HALF-LIFE = 0.154 Days (24-hr day; 0.5E6 OH/cm³)
HALF-LIFE = 3.704 Hrs
Applicant's summary and conclusion
- Executive summary:
QPRF: AOPWIN 1. Substance See "Test material identity 2. General
information2.1 Date of QPRF See “Data Source (Reference)” 2.2 QPRF author and
contact detailsSee “Data Source (Reference)” 3. Prediction 3.1 Endpoint
(OECD Principle 1)Endpoint Phototransformation in air Dependent variable Hydroxyl reaction rate
constant (cm³/molecule*sec)3.2 Modul or submodel name AOPWIN Model version 1.92 Reference to QMRF QMRF: Estimation of
Atmospheric Degradation Using AOPWIN v1.92 (EPI Suite v4.11): Hydroxyl Radical ReactionPredicted value (modul result) See “Results and discussion” Input for prediction Chemical structure via
CAS number or SMILESDescriptor values structure fragments 3.3 Algorithm
(OECD Principle 2)Domain (On-Line AOPWIN User’s Guide):
As the complete training sets for AOPWIN's estimation methodology are not available, describing a precise estimation domain for this methodology is not possible. There is no information on the number of instances of fragments in the training dataset.If the substance is a member of one of the following chemical classes, the substance is probably within the applicability domain of the model (based on information by other authors, e.g. Posthumus and Slooff, 2001):
alkanes, haloalkanes, alkenes, haloalkenes, polyenes, terpenes, alkynes, aldehydes, ketones, alcohols, glycols, ethers, esters, epoxides, thiols, thioethers, aliphatic amines, hydrazines, nitrites, nitrates, nitriles, P-containing organics, aromatic compounds (alkylbenzenes, halobenzenes, phenols, PAHs, styrene, methoxybenzene, aniline, nitrobenzene, biphenyl, dibenzofurans, dibenzodioxins)Fulfilled The substance is not within the applicability domain of the model
if it is a perhalogenated alkanes.Not fulfilled Substance is a secondary, tertiary and heterocyclic amine. Estimated values highly uncertain. Fulfilled 3.4 The uncertainty of the prediction
(OECD principle 4)- n = 667
-correlationcoefficient r2= 0.963
- standarddeviation = 0.218
- absolute mean error = 0.127
- 90% of the estimated rate constants within a factor of two of the experimental data
- 95% of the estimated rate constants within a factor of three of the experimental data3.5 The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Reaction rate constants for hydroxyl radicals are the summation of the following mechanisms:
(1) Hydrogen abstraction
(2) Reaction with specific nitrogen and sulphur fragments and reaction with hydroxyl (OH) fragments such as alcohols and phenols
(3) Addition to triple bonds
(4) Addition toolefinicbonds
(5) Addition to aromatic rings
(6) Addition to fused rings
The model works according to the group contribution method which uses fragments and the corresponding reaction values to estimate the reaction rate constant of a given substance.References - Posthumus and Slooff (2001). Implementation of QSARs in ecotoxicological risk assessments. RIVM report 601516 003. Online: http://rivm.openrepository.com/rivm/bitstream/10029/9559/1/601516003.pdf
- US EPA (2012). On-Line AOPWIN User’s Guide.
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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