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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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EC number: 629-716-7 | CAS number: 1211950-04-7
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Determination of Log Pow using EPIsuite v4.
- Partition coefficient type:
- octanol-water
- Details on results:
- SMILES : CN(C)(C)(CL)CCCN(C)(C)(CL)CCCCCCCCC=CCCCCCCCC
CHEM : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-
, dichlorides
MOL FOR: C26 H56 CL2 N2
MOL WT : 467.66
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | >N< [+5 valence; single bonds;no H attach]|-6.6000 |-13.2000
Frag | 2 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0002
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.0800 - Conclusions:
- The Log Pow has been calculated to 0.0
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Determination according to standardized method, no GLP compliance, results of the highest test concentration (10% of CMC) not used.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- yes
- Remarks:
- The log The pH (5) was not adjusted since the test substance is quaternized (not pH dependent). Since the guideline is not applicable for surfactants the critical micelle conentration (CMC) is taken into consideration.
- GLP compliance:
- no
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 0
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components.
- Details on results:
- The measurements were made at pH 5 and at an initial concentration of 8 mg/L in the water phase (ca 1% of the critical micelle concentration (CMC)). The Log Pow is represented as the sum of the Log Pow contribution from the major components in the test substance. The individual Log Pow for the components is given in the table below.
- Conclusions:
- The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components at two initial test concentrations. One at 1% of the CMC and one at 10% of the CMC. Depite the fact that the aqueous solution of the 10% of the CMC test was slightly hazy for both the 1 and 10% solutions a Log Pow of 0 was observed. The hazyness is probably caused by some small dropletts of octanol in the aqueous phase but as the log Kow of the substance is 0 this will not influence the final partitioning coefficient.
The Log Pow has been determined with the slow stirring test according to OECD 123 at two initial test concentrations of 1 and 10% if the CMC to 0.0 at 25°C at pH 5. The observed Log Pow is in perfect agreement with the calculated value of 0.0 of EPIsuite(v4.0)
Referenceopen allclose all
SMILES : CN(C)(C)(CL)CCCN(C)(C)(CL)CCCCCCCCC=CCCCCCCCC
CHEM : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-
, dichlorides
MOL FOR: C26 H56 CL2 N2
MOL WT : 467.66
------------------------------ EPI SUMMARY (v4.00) --------------------------
Log Kow (octanol-water): 0.00
In the table below the result of the 1% of CMC test concentration are presented. In the aqueous phase at equilibrium of the 10% of the CMC concentration was slightly hazy and these results are therefore not presented here.
Components in the test substance |
Log Pow |
N, N, N’, N’, N’-pentamethyl-N-hexadecyl-1,3-propanediammonium chloride |
-1.8 |
N, N, N’, N’, N’-pentamethyl-N-octadecylene-1,3-propanediammonium chloride |
-1.5 |
N, N, N’, N’, N’-pentamethyl-N-octadecyl-1,3-propanediammonium chloride. |
-0.8 |
N, N, N-trimethyl-N-octadecylene ammonium chloride * |
> 2.5 |
N, N, N-trimethyl-N-octadecyl ammonium chloride* |
> 2.3 |
*Due to the low concentration of the mono quaternary compounds in the water phase the Log Pow can only be given as minimum values for these compounds
Description of key information
The Log Pow of the test substance has been determined by the sum of the Log Pow contribution from its major components. The Log Pow has been determined to 0.0 at 25°C at pH 5. Furthermore, a calculation of the Log Pow has been performed using EPIsuite v4, which yields the same results as the measured value.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0
- at the temperature of:
- 25 °C
Additional information
The Log Pow of the test substance has been determined by the sum of the Log Pow contributions from its major components.The Log Pow has been determined to 0.0 at 25°C at pH 5 with a starting concentration of 1% of the critical micelle concentration (CMC) in water. However, the value of Log Pow is the same upon addition of concentrations at 1 and 10% of the critical micelle concentration (cmc) into the water rich phase, where the 10% of the cmc was turbid and the 1% of cmc was not (visually). Although, it is worth mentioning that the avaliable guidelines are not applicable for surfactants, according to guideline OECD 123, the test substance should be added in the octanol rich phase. Nontheless, a calculation of the Log Pow has been performed using EPIsuite v4, which yields the same results as the measured value.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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