Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 308-020-4 | CAS number: 97808-97-4
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Episuite v4.11 KOWWIN 1.98
See Details on Methods and results for information on model inputs.
The KOWWIN model is specifically intended for assessing the partition coefficient of organic chemicals. The modelled substances are long chain hydrocarbon esters, and so fall within this applicability domain. Further, the molecular weights of the target chemicals (266.32 and 490.75) fall within the molecular weight range of the model’s training substance set (18 to 720). The structural fragment breakdown of each substance falls below the maximum values defined in the training set, with the exception of the -CH2- aliphatic carbons in the Di C14-alkyl phosphate ester. However, this does falls within the maximum value in the validation set and so can be considered to nevertheless meet the applicability criteria.
Data source
Reference
- Reference Type:
- other: QSAR data
- Title:
- KOWWIN v1.68 (Episuite v4.11) estimation for the test substance
- Author:
- U.S. Environmental Protection Agency (US EPA)
- Year:
- 2 020
- Bibliographic source:
- Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The test substance is a UVCB with constituents of variable carbon chain lengths. Partition coefficient values were therefore estimated for the two main components choosing a C-chain for expected extremes of the coefficient ranges. SMILES codes were used as the input parameter.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- Water
- Reference substance name:
- C12-C14 alcohol
- IUPAC Name:
- C12-C14 alcohol
- Reference substance name:
- Mono (C12-C14 alkyl) phosphate ester
- IUPAC Name:
- Mono (C12-C14 alkyl) phosphate ester
- Reference substance name:
- Di (C12-C14 alkyl) diphosphate ester
- IUPAC Name:
- Di (C12-C14 alkyl) diphosphate ester
- Reference substance name:
- Tri (C12-C14 alkyl) triphosphate ester
- IUPAC Name:
- Tri (C12-C14 alkyl) triphosphate ester
- Reference substance name:
- C12-C14 alkyl pyrophosphate esters
- IUPAC Name:
- C12-C14 alkyl pyrophosphate esters
- Reference substance name:
- Ortho-phosphoric acid
- IUPAC Name:
- Ortho-phosphoric acid
- Reference substance name:
- unknown
- Molecular formula:
- unknown
- IUPAC Name:
- unknown
- Test material form:
- solid: bulk
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 4.69 - <= 12.11
- Temp.:
- 25 °C
- Remarks on result:
- other: partition coefficient range estimation using KOWWIN v1.68
Any other information on results incl. tables
Training Set Molecular Weights
Min 18.02, Max 712.92, Av 199.98
Validation Set Molecular Weights
Min 27.032, Max 991.15, Av 258.98
Input 1: Mono C12-alkyl phosphate ester
SMILES : CCCCCCCCCCCCOP(O)(O)=O
MOL FOR: C12 H27 O4 P1
MOL WT : 266.32
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | Training Set Max | Validation Set Max |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | 13 | 18 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | 18 | 28 |
Frag | 1 | -O-P [aliphatic attach] | -0.0162 | -0.0162 | 4 | 6 |
Frag | 1 | O=P | -2.4239 | -2.4239 | 1 | 4 |
Frag | 2 | -OH [phosphorus attach] | 0.4750 | 0.9500 | 2 | 8 |
Const | Equation Constant | 0.2290 | ||||
Log Kow | 4.6883 |
Input 2: Di C14-alkyl phosphate ester
SMILES : O=P(O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
MOL FOR: C28 H59 O4 P1
MOL WT : 490.75
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | Training Set Max | Validation Set Max |
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 |
Frag | 26 | -CH2- [aliphatic carbon] | 0.4911 | 12.7686 | 18 | 28 |
Frag | 2 | -O-P [aliphatic attach] | -0.0162 | -0.0324 | 4 | 6 |
Frag | 1 | O=P | -2.4239 | -2.4239 | 1 | 4 |
Frag | 1 | -OH [phosphorus attach] | 0.4750 | 0.4750 | 2 | 8 |
Const | Equation Constant | 0.2290 | ||||
Log Kow | 12.1109 |
Applicant's summary and conclusion
- Conclusions:
- Using the KOWWIN v1.68 program (EPI Suite v4.11), the partition coefficient range of the test substance was calculated to be 4.69-12.11
- Executive summary:
The partition coefficient for the test substance, Phosphoric acid, mixed lauryl and myristyl esters was estimated using the KOWWIN v1.68 program of EPI Suite v4.11. The test substance is a UVCB with constituents of variable carbon chain lengths. Partition coefficient values were therefore estimated for the two main components choosing a C-chain for expected extremes of the coefficient ranges. The estimated log Kow of the constituents was found to range from 4.67 to 12.11.
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.