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Diss Factsheets
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EC number: 679-514-8 | CAS number: 154279-60-4
- 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:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- Calculations were applied on October 2011 by using EPI Suite™
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB). Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals.
Data source
Reference
- Reference Type:
- publication
- Title:
- Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10
- Author:
- US EPA
- Year:
- 2 011
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- Mackay Level III fugacity model in EPI Suite v.4.10 called LEV3EPI (LEVEL3NT.EXE). Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA)
- Release year:
- 2 011
- Media:
- other: air-soil-sediment-water
Test material
- Reference substance name:
- N-(butan-2-yl)-4-({4-[(butan-2-yl)amino]cyclohexyl}methyl)cyclohexan-1-amine
- EC Number:
- 679-514-8
- Cas Number:
- 154279-60-4
- Molecular formula:
- C21H42N2
- IUPAC Name:
- N-(butan-2-yl)-4-({4-[(butan-2-yl)amino]cyclohexyl}methyl)cyclohexan-1-amine
- Details on test material:
- Smiles: CC(CC)NC1CCC(CC1)CC2CCC(NC(C)CC)CC2
Constituent 1
Study design
- Test substance input data:
- - Molar mass: 322.58 g/mol
- Water solubility:131 mg/l at 23 deg. Celsius (user-entered)
- Vapour pressure: 8e-6 mmHg at 25 deg. Celsius (user-entered)
- log Pow: 1.31 at 23 deg. Celsius (user-entered)
- Melting point: Estimates of MPBPWIN™
- Adsorption coefficient to soils and sediments: 427 000 L/kg (user-entered)
-Data temperature: Default of the model. Not modified by user.
-Half-life values and advection values were set as defaults:
1) Half-life values: Defaults set by BIOWIN (ultimate), 37.5 days and default set by AOPwin estimates, 0.518 hours.
2) Advection values: Defaults for air 100 hours, water 1000 hours and sediments 50000 hours. - Environmental properties:
- A Level III model assumes steady-state but not equilibrium conditions. The Level III model in EPI Suite predictions for partitioning between air, soil, sediment and water was made using default parameters estimated by other programs within EPI Suite. Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The main results are given for simultaneous releases to air, water and soil by using the default values of the model (1000 kg/h, 1000 kg/h, 1000 kg/h).
Results and discussion
Percent distribution in media
- Air (%):
- 0.055
- Water (%):
- 11.6
- Soil (%):
- 60.4
- Sediment (%):
- 27.9
- Other distribution results:
- Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The main results are given for simultaneous releases to air, water and soil by using the default values of the model (1000 kg/h, 1000 kg/h, 1000 kg/h). The full report is attached.
If substance is released to water the theoretical partitioning is as follows (emission value of 1000 kg/h to water, zero for other compartments):
Air 0.000006%
Water 29.3 %
Soil 0.0007 %
Sediment 70.7 %
If substance is released to soil the theoretical partitioning is as follows (emission value of 1000 kg/h to soil, zero for other compartments):
Air 0.0000002 %
Water 0.00338 %
Soil 100 %
Sediment 0.008 %
If substance is released to air the theoretical partitioning is as follows (emission value of 1000 kg/h to air, zero for other compartments):
Air 0.9 %
Water 2.17 %
Soil 92 %
Sediment 5.3 %
Applicant's summary and conclusion
- Conclusions:
- Mackay Level III fugacity model in EPI Suite v.4.10 called LEV3EPI.EXE was used for theoretical partitioning calculations US EPA 2011. Multiple fugacity level III calculations were applied using permutations of air, water and soil rates as either 0 to 1000 kg/h. The Level III model in EPI Suite predicts partitioning between air, soil, sediment and water using a combination of fixed parameters. Measured values of octanol-water partition coefficient, boiling point, vapour pressure and water solubility and soil adsorption coefficient of Clearlink 1000 were used as an user-defined inputs for modelling.
The results of the Mackay Level III fugacity model indicates that if released simultaneously to air, soil and water, the substance will be distributed mainly to soil (60 %) and sediment (28 %). If released to water, the substance will be distributed mainly to sediment (70%). If released to soil, the substance will adsorb into soil and evaporation to air or mobility to water is negligible.
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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