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Diss Factsheets
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EC number: 208-704-1 | CAS number: 538-75-0
- 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE: EPI-SUITE EPA (USA)
2. MODEL (incl. version number): KOCWIN v.2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CAS No.: 538-75-0
SMILES: N(=C=NC(CCCC1)C1)C(CCCC2)C2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.
6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI-Suite v4.11, EPA (USA), KOCWIN v2.00 estimate.
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC. 1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Media:
- other: not specified
- Computational methods:
- Adsorption coefficient per organic carbon (Koc):
Koc : 3.042E+004 l/kg (MCI method)
Log Koc: 4.483 (MCI method)
Koc : 8.46E+005 l/kg (Kow method)
Log Koc: 5.927 (Kow method) - Key result
- Type:
- log Koc
- Value:
- 5.927 dimensionless
- Remarks on result:
- other: KOCWIN v 2.00. Kow method.
- Remarks:
- No data provided on temperature, pH and matrix.
- Key result
- Type:
- Koc
- Value:
- 846 000 L/kg
- Remarks on result:
- other: KOCWIN v 2.00. Kow method.
- Remarks:
- No data provided on temperature, pH and matrix.
- Type:
- log Koc
- Value:
- 4.483 dimensionless
- Remarks on result:
- other: KOCWIN v 2.00. MCI method.
- Remarks:
- No data provided on temperature, pH and matrix.
- Type:
- Koc
- Value:
- 30 420 L/kg
- Remarks on result:
- other: KOCWIN v 2.00. MCI method.
- Remarks:
- No data provided on temperature, pH and matrix.
- Validity criteria fulfilled:
- not applicable
- Remarks:
- calculation method
- Conclusions:
- The test item has a log Koc = 5.927.
- Executive summary:
The adsorption potential of the test item was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the test item has a Koc =846000 L/kg andlog Koc = 5.927.
Reference
The value obtained from the Kow method was chosen as a worst-case scenario.
Description of key information
Weight of evidence. EPI-Suite KOCWIN v2.00, accepted calculation method. The substance has a predicted Koc = 84600 L/kg and logKoc = 5.93. However, the substance hydrolyses, with a half-life < 12h at pH 4.0 and 7.0, and its main transformation product has a predicted Koc = 233.4 L/kg and log Koc = 2.368.
Key value for chemical safety assessment
- Koc at 20 °C:
- 846 000
Additional information
- The adsorption potential of the test item was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the test item has a Koc =846000 L/kg and log Koc = 5.927.
- The adsorption potential of the test item's transformation product was determined by using EPI-Suite v.411 (KOCWIN v2.00, Kow method). According to this method, the resulting values are Koc = 233.4L/kg and log Koc = 2.368.
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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