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EC number: 401-280-0 | CAS number: 91273-04-0 CM 23-376; REOMET 30
- 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
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- Flash point
- Auto flammability
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- 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
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- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
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- 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
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- Endocrine disrupter testing in aquatic vertebrates – in vivo
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- Toxicological Summary
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- Additional toxicological data

Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- other: calculation of log Koc for ionized molecule
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Calculation method determining the Koc for charged molecules based on a calculated log Pow (EPISUITE v4.1, uncharged molecule) and an estimated pKa (25°C, SPARC v4.6)
- GLP compliance:
- no
- Type:
- Koc
- Value:
- 43 261 L/kg
- pH:
- 5
- Temp.:
- 20 °C
- Type:
- log Koc
- Value:
- 4.64 dimensionless
- pH:
- 5
- Type:
- Koc
- Value:
- 43 254 L/kg
- pH:
- 7
- Temp.:
- 20
- Key result
- Type:
- log Koc
- Value:
- 4.64 dimensionless
- pH:
- 7
- Type:
- Koc
- Value:
- 43 185 L/kg
- pH:
- 8
- Temp.:
- 20 °C
- Type:
- log Koc
- Value:
- 4.64 dimensionless
- pH:
- 8
- Conclusions:
- Regarding the charged molecule, at pH 7 the log Koc was estimated to be 4.64 (Koc = 43254 L/kg) following the method of Franco & Trapp (2008, 2009, 2010) and using the pKa of 10.59 and the estimated log Kow for the uncharged molecule of 6.56. The correction was performed for pH 5, 7, and 8, which represents 98% of the European soils.
Due to the uncertainty of the measured value according to OECD 121, the calculated value for pH 7 using the method of Franco & Trapp (2008, 2009, 2010) will be used as key value, i.e. for PEC and PNEC calculations.
Reference
The data refer to the charged molecule.
Description of key information
Guideline study to GLP is available on the test substance. However, this study was performed with water and the the substance is known to hydrolyse in contact with water immediately. Hydrolysis was not considered in the test design or interpretation of the results.
The results are therefore not used for further assessment and are disregarded and the hydrolysis products are considered.
Adsorption of the major hydrolysis product bis(2-ethylhexyl)amine to solid phase is expected. The other degradation products are expected to be of higher mobility in soil.
Due to the uncertainty and method deficiencies of the measured value on the actual substance according to OECD 121, the calculated value for pH 7 using the method of Franco & Trapp (2008, 2009, 2010) will be used as key value, i.e. for PEC and PNEC calculations.
Key value for chemical safety assessment
- Koc at 20 °C:
- 43 254
Additional information
Hydrolysis products:
bis(2 -ethylhexyl)amine
The adsorption coefficient was measured according to the HPLC method (OECD 121). At pH 9.0, the HPLC retention time of the substance was greater than those of the reference substances. Therefore, the log Koc was determined as > 5.63. At pH 7.0, a log Koc of 5.5 was determined for the charged molecule (BASF SE, 2013, study no. 11L00538).
In addition, the Koc was estimated using both models of KOCWIN v2.00 of EPI Suite v4.10 (BASF SE, 2013). Using the Molecular Connectivity Index (MCI) which is regarded as more reliable compared to the log Kow method, the log Koc for the uncharged molecule was estimated to be 4.49 (Koc = 30880 L/kg). Based on the measured log Pow of 7.3 (25 °C, pH 7.5; OXEA 2010, report no. AN-ASB 0496), the log Koc was estimated at 4.92 (Koc = 83060 L/kg) using the log Kow method. Both estimates refer to the uncharged molecule (pKa 10.59).
The pKa of 10.6 indicates that the molecule will exist primarily as a cation in the environment and cations generally adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. Hence, the KOCWIN model may underestimate adsorption to organic carbon since it does not consider the ionic structure of the molecule. Under environmental conditions (pH from 5 to 8) the test substance is almost completely present in its charged form (as calculated by the formula% ionised = 100/(1+10(pKa - pH)): 100% at pH 5 to 8).
Regarding the charged molecule, at pH 7 the log Koc was estimated to be 4.64 (Koc = 43254 L/kg) following the method of Franco & Trapp (2008, 2009, 2010) and using the pKa of 10.59 and the estimated log Kow for the uncharged molecule of 6.56. The correction was performed for pH 5, 7, and 8, which represents 98% of the European soils.
Due to the uncertainty of the measured value according to OECD 121, the calculated value for pH 7 using the method of Franco & Trapp (2008, 2009, 2010) will be used as key value, i.e. for PEC and PNEC calculations.
According to a weight-of-evidence approach, adsorption to solid soil phase is to be expected.
1H-1,2,4 -triazole
Data show that the KOC of triazole in different soils ranges from 43 to 120. The maximum KOC of 120 and the average KOC of 112 indicate indicate mobility in soil. (ECHA disseminated REACH dossier, 2014)
formaldehyde CAS 50 -00 -0
The calculated Log Koc using the formula for nonhydrophics as given in TGD part 3 (2003), resulted in a value of 1.202, suggesting moderate to high mobility of formaldehyde in soil (BASF SE, 2008).
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