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EC number: 291-826-2 | CAS number: 90480-88-9
- 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
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 19 May 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The quoted value is an estimate based on an internationally recognised modelling programme.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms. BIOWIN contains seven separate models. Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model.
- GLP compliance:
- no
Test material
- Reference substance name:
- Phenol, isopropylated
- EC Number:
- 291-826-2
- EC Name:
- Phenol, isopropylated
- Cas Number:
- 90480-88-9
- Molecular formula:
- Not appropriate to the UVCB substance
- IUPAC Name:
- 2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol
- Details on test material:
- Name: Isopropylated phenol
Constituent 1
Study design
- Details on study design:
- BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms. BIOWIN contains seven separate models. This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. The fragment constants used in version 4.10 of BIOWIN are listed under ‘Supporting Information’ in this document.
Experimental biodegradation data for Biowin1 and 2 were obtained from Syracuse Research Corporation's (SRC) database of evaluated biodegradation data. This database, and Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium. Biowin3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. Section 7.2 discusses the methodology used to predict ultimate and primary biodegradation times. Section 7.1 discusses some modifications made to the linear and non-linear estimates.
Biowin5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2.
Biowin7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester.
BIOWIN requires only a chemical structure to make these predictions. Structures are entered into BIOWIN by SMILES (Simplified Molecular Information and Line Entry System) notations. A discussion of the encoding rules for SMILES notation can be found in the on-line help file "A Brief Description of SMILES Notations". The BIOWIN program was developed at Syracuse Research Corporation. The prediction methodology was developed jointly by efforts of the Syracuse Research Corporation and the U.S. Environmental Protection Agency.
Predicting Ready Biodegradability
The following line appears at the end of the Biowin prediction results:
Ready Biodegradability Prediction: (YES or NO)
The criteria for the YES or NO prediction are as follows: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable).
This method is based on the application of Bayesian analysis to ready biodegradation data for US Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD 301 test methods plus OECD310.
The linear and nonlinear MITI models (Biowin5 and 6) also predict ready biodegradability, but for degradation in the OECD301C test only, and based exclusively on data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database (http://www.cerij.or.jp/ceri_en/otoiawase/otoiawase_menu.html).
Results and discussion
% Degradation
- Remarks on result:
- other: Not readily biodegradable
- Details on results:
- The substance is a UVCB therefore various structures were assessed (see Appendix I of QPRF attached below for details of the structure).
Not readily biodegradable for all structures with the exception of phenol, which was assesed to be readily biodegradable
Any other information on results incl. tables
The results for each of the assessed structures together with the QPRF are attached below.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The substance is a UVCB therefore various structures were assessed. All structures assessed are not readily biodegradable with the exception of phenol, which is readily biodegradable, based on a QSAR driven by the EPI Suite v4.10.
- Executive summary:
The substance is a UVCB therefore various structures were assessed.
All structures assessed are not readily biodegradable with the exception of phenol, which is readily biodegradable, based on a QSAR driven by the EPI Suite v4.10.
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