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Diss Factsheets
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EC number: 272-902-4 | CAS number: 68919-76-6
- 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
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:
- weight of evidence
- Study period:
- 2013-02-13
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: KOWWIN v.1.67a, a software program that is recommended by ECHA was used to calculate log Kow of the mono-condensation product of 400112.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculation using the software KOWWIN
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: calculation using software KOWWIN
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.514
- Remarks on result:
- other: calculated using KOWWIN
- Conclusions:
- The calculated log Kow of the mono-condensation product of 400112 is 7.5137 (KOWWIN v1.67a)
- Executive summary:
The log Kow of the mono-condensation product of 400112 was calculated based on the SMILES code using the software KOWWIN (version 1.67a).
The calculated log Kow was 7.5137. All functional groups or fragments of this compound are represented in the training set.
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Study period:
- 2013-02-13
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: KOWWIN v.1.67a, a software program that is recommended by ECHA was used to calculate log Kow of the di-condensation product of 400112.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculation using the software KOWWIN
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: calculation using software KOWWIN
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 14.808
- Remarks on result:
- other: calculated using KOWWIN
- Conclusions:
- The calculated log Kow of the di-condensation product of 400112 is 14.8084 (KOWWIN v1.67a)
- Executive summary:
The log Kow of the di-condensation product of 400112 was calculated based on the SMILES code using the software KOWWIN (version 1.67a).
The calculated log Kow was 14.8084. All functional groups or fragments of this compound are represented in the training set.
Referenceopen allclose all
Fragments of the mono-condensation product of 400112 and calculated log Kow using the software KOWWIN
Type |
Num |
LOGKOW FRAGMENT DESCRIPTION |
Coeff |
Value |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473
|
Frag |
18 |
-CH2- [aliphatic carbon] |
0.4911 |
8.8398 |
Frag |
1 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
0.9723 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
1 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-1.4086 |
Frag |
1 |
-N< [aliphatic attach] |
-1.8323 |
-1.8323 |
Frag |
1 |
-N=C [aliphatic attach] |
-0.0010 |
-0.0010 |
Factor |
1 |
-C-N=C-N-C- [cyclic] structure correction |
-0.6000 |
-0.6000 |
Const |
|
Equation Constant |
|
0.2290 |
|
|
|
|
Log Kow = 7.5137 |
Fragments of the di-condensation product of 400112 and calculated log Kow using the software KOWWIN
Type |
Num |
LOGKOW FRAGMENT DESCRIPTION |
Coeff |
Value |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
32 |
-CH2- [aliphatic carbon] |
0.4911 |
15.7152 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
0.9723 |
Frag |
4 |
=CH- or =C< [olefinc carbon] |
0.3836 |
1.5344 |
Frag |
1 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-1.4086 |
Frag |
1 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-1.2566 |
Frag |
1 |
-N< [aliphatic attach] |
-1.8323 |
-1.8323 |
Frag |
1 |
-N=C [aliphatic attach] |
-0.0010 |
-0.0010 |
Factor |
1 |
-C-N=C-N-C- [cyclic] structure correction |
-0.6000 |
-0.6000 |
Const |
|
Equation Constant |
|
0.2290 |
|
|
|
|
Log Kow = 14.8084 |
Description of key information
The log Kow of the mono- and di-condensation products of 400112 were calculated based on the SMILES code using the software KOWWIN v1.67a.
The calculated log Kow were 7.5 and 14.8 for the mono- and di-condensation product.
Key value for chemical safety assessment
Additional information
400112 is a surface active UVCB substance. According to Column 2 of Annex VII Section 7.8 of REACH regulation testing can be omitted, if it is technically not feasible. The current testing protocols are not applicable for surface active substances.
Therefore testing was technically not possible and a computational method was used.
The software program KOWWIN (version 1.67a estimate) recommended by ECHA was used which requires the SMILES code of the respective compounds.
The log Kow of the mono- and di-condensation products of 400112 were calculated. The calculated log Kow for the mono-condensation product was 7.5. The calculated log Kow for the di-condensation product was 14.8.
Therefore the substance is considered as very lipophilic.
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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