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EC number: 939-460-0 | CAS number: 1471311-26-8
- 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
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite
- Release year:
- 2 011
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- Reaction product of 1,3,4-thiadiazolidine-2,5-dithione, formaldehyde and phenol, heptyl derivs.
- EC Number:
- 939-460-0
- Cas Number:
- 1471311-26-8
- Molecular formula:
- Too complex
- IUPAC Name:
- Reaction product of 1,3,4-thiadiazolidine-2,5-dithione, formaldehyde and phenol, heptyl derivs.
- Details on test material:
- Representative structures were used for the determination
Constituent 1
Study design
- Test substance input data:
- Comp 1:
MOL WT : 354.55
Comp 2:
MOL WT : 396.62
Comp 3
MOL WT : 558.86
Comp 4
MOL WT : 721.10
Comp 5
MOL WT : 721.10
Comp 6
MOL WT : 516.79 - Environmental properties:
- Comp 1
Molecular Wt: 354.55
Henry's LC : 2.24e-013 atm-m3/mole (Henrywin program)
Vapor Press : 1.37e-011 mm Hg (Mpbpwin program)
Liquid VP : 1.12e-009 mm Hg (super-cooled)
Melting Pt : 219 deg C (Mpbpwin program)
Log Kow : 5.66 (Kowwin program)
Soil Koc : 3e+005 (KOCWIN MCI method)
Comp 2
Molecular Wt: 396.62
Henry's LC : 1.25e-010 atm-m3/mole (Henrywin program)
Vapor Press : 1.85e-012 mm Hg (Mpbpwin program)
Liquid VP : 1.55e-010 mm Hg (super-cooled)
Melting Pt : 219 deg C (Mpbpwin program)
Log Kow : 10 (Kowwin program)
Soil Koc : 5.96e+007 (KOCWIN MCI method)
Comp 3
Molecular Wt: 558.86
Henry's LC : 3.41e-018 atm-m3/mole (Henrywin program)
Vapor Press : 6.9e-020 mm Hg (Mpbpwin program)
Liquid VP : 5.11e-017 mm Hg (super-cooled)
Melting Pt : 315 deg C (Mpbpwin program)
Log Kow : 10.8 (Kowwin program)
Soil Koc : 1.73e+009 (KOCWIN MCI method)
Comp 4
Molecular Wt: 721.1
Henry's LC : 8.26e-025 atm-m3/mole (Henrywin program)
Vapor Press : 2.42e-026 mm Hg (Mpbpwin program)
Liquid VP : 3.95e-023 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 11.4 (Kowwin program)
Soil Koc : 1e+010 (KOCWIN MCI method)
Comp 5
Molecular Wt: 721.1
Henry's LC : 6.13e-026 atm-m3/mole (Henrywin program)
Vapor Press : 5.04e-026 mm Hg (Mpbpwin program)
Liquid VP : 8.23e-023 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 11.2 (Kowwin program)
Soil Koc : 1e+010 (KOCWIN MCI method)
Comp 6
Molecular Wt: 516.79
Henry's LC : 1.48e-020 atm-m3/mole (Henrywin program)
Vapor Press : 7.4e-018 mm Hg (Mpbpwin program)
Liquid VP : 4.29e-015 mm Hg (super-cooled)
Melting Pt : 304 deg C (Mpbpwin program)
Log Kow : 6.32 (Kowwin program)
Soil Koc : 7.82e+006 (KOCWIN MCI method)
Results and discussion
Percent distribution in media
- Air (%):
- 0.028
- Water (%):
- 3.21
- Soil (%):
- 35.6
- Sediment (%):
- 61.2
- Other distribution results:
- Comp Air Water Soil Sediment
1 0.00075 3.73 50.8 45.4
2 0.128 12.9 51.4 35.6
3 0.0275 3.21 35.6 61.3
4 0.0184 1.91 39.4 58.6
5 0.0014 1.59 43.6 54.8
6 0.000014 1.6 40.2 58.2
Applicant's summary and conclusion
- Conclusions:
- The substance is predicted to partition mainly to soil (35.6 - 51.4%) and sediment (35.6 - 61.2%)
- Executive summary:
The substance is predicted to partition mainly to soil (35.6 - 51.4%) and sediment (35.6 - 61.2%)
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