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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 614-585-0 | CAS number: 68551-65-5
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Study period:
- 10 September 2012 to 22 November 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The analogue approach is used for the hazard assessment of toxicological endpoints for the registration of the target substance trimethylolpropane ricinoleate (CAS 68551-65-5) based on generation of different breakdown/metabolic products, resulting not only in similar physical and biological systems (Scenario 2 of the Read-Across Assessment Framework (RAAF, ECHA, 2015) but also consequently in similar physico-chemical, environmental fate and ecotoxicological properties. The source compounds are fatty acids, C16-18 and C18-unsatd., esters with pentaerythritol (CAS 85711-45-1) and pentaerythritol ricinoleate (CAS 78-22-8). It is proposed that the different alcohols resulting from ester hydrolysis of the source compounds and the target substance will not result in significant variation in environmental or biological effects.
Neither target nor source compounds are classified for hazardous effects associated with aquatic toxicity. The use of reliable experimental data, all evaluated as reliable according to Klimisch scores of 1 or 2, to estimate the ecotoxicity of the registered substance is adequate for the purposes of fulfilling the data requirements of registration and classifying potential hazards. Similar grouping into categories has been accepted by other regulatory agencies (U.S. EPA, 2010; U.S. FDA for food notifications). Thus, this read-across approach is adequate for the purposes of risk assessment and classification and labeling. - Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Version / remarks:
- adopted 17 July 1992 "Ready Biodegradability-CO2 Evolution (Modified Sturm Test)"
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.4-C (Determination of the "Ready" Biodegradability - Carbon Dioxide Evolution Test)
- Version / remarks:
- No. 440/2008, Method C.4-C, adopted 31 May 2008, "Determination of Ready Biodegradability - Carbon Dioxide (CO2) Evolution (Modified Sturm Test)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Specific details on test material used for the study:
- The test substance is listed as Fatty acids, C16-18 and C18-unsatd., esters with pentaerythritol. The test substance is a yellow to amber colored liquid. The test substance was obtained from the Sponsor, Oleon NV and stored in a tightly closed vessel at room temperature in dry conditions.
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic (adaptation not specified)
- Details on inoculum:
- Activated sludge from a biologic sewage treatment plant treating mostly domestic sewage was used. The sludge was taken from the activation basin of the ESN (Stadtentsorgung Neustadt) sewage treatment plant, Im Altenschemel, NW-Lachen-Speyerdorf on 19 October 2012. The sludge was filtered, washed with tap water twice, then washed with and resuspended in test medium. It was then aerated for > 12 hours.
- Duration of test (contact time):
- 28 d
- Initial conc.:
- 27.1 mg/L
- Based on:
- test mat.
- Initial conc.:
- 20.2 mg/L
- Based on:
- TOC
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- The test item, at a concentration of 20 mg carbon/L(corresponding to 26.8 mg test item/L), was exposed to activated sewage sludge micro-organisms with mineral medium in sealed culture vessels in the dark at measured temperatures of between 17.1 and 21.5 °C for 29 days. The biodegradation of the test item was assessed by the determination of carbon dioxide produced. Control solutions with inoculum and the reference item, aniline, together with a toxicity control were used for validation purposes.
- Reference substance:
- aniline
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 69
- Sampling time:
- 29 d
- Details on results:
- The test item attained 69% biodegradation after 29 days. At the 10-day window, the test item reached 55% biodegradation Under the strict terms and conditions of OECD Guideline No. 301B the test item cannot be considered to be readily biodegradable as the test item failed to satisfy the 10-day window validation criterion, whereby 60% biodegradation must be attained within 10 days of the biodegradation exceeding 10%. However, the test item has exhibited the potential for rapid biodegradation.
- Results with reference substance:
- Degradation of the positive control was 62% after eleven days.
- Validity criteria fulfilled:
- yes
- Remarks:
- IC content <1% (protocol ≤ 5%); CO2 emitted by controls 14.0 mg/L (protocol <70 mg/L; difference replicates 14.5% (protocol ≤20 %); degradation positive control >60% at 11 d (protocol ≤14 d), degradation toxicity d 14, 61% (protocol > 25%).
- Interpretation of results:
- readily biodegradable, but failing 10-day window
- Conclusions:
- The test item attained 69% biodegradation after 29 days. Under the strict terms and conditions of OECD Guideline No. 301B the test item cannot be considered to be readily biodegradable as the test item failed to satisfy the 10-day window, whereby 60% biodegradation must be attained within 10 days of the biodegradation exceeding 10%. However, the test item is a UVCB and therefore has exhibited the potential for rapid biodegradation.
- Endpoint:
- biodegradation in water: screening test, other
- Type of information:
- (Q)SAR
- Remarks:
- (Q)SAR BIOWINv4.10
- Adequacy of study:
- weight of evidence
- 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:
- Modeling report of BIOWIN v4.10, a model contained within EPI-Suite version 4.1, a reliable QSAR model.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- BIOWIN v4.10 a model with U.S. EPA's EPI-Suite, a reliable QSAR model included in the OECD QSAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable.
- Parameter followed for biodegradation estimation:
- other: (Q)SAR Model biodegradation prediction
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- BIOWIN5 Value
- Value:
- > 0.5
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- BIOWIN5 Prediction (MITI linear Biodeg. Probability = 1.1760)
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated (Q)SAR, part of the OECD (Q)SAR Toolbox
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The BIOWIN v4.10 model predicted that the substance is readily biodegradable. The BIOWIN 1 value = 1.1250 and the BIOWIN 2 value = 0.9908 were both greater than 0.5 and indicated fast biodegradation. The BIOWIN 3 value = 2.9892 indicated a timeframe of weeks to ultimate biodegradation, and the BIOWIN 4 value of 3.9825 indicated a timeframe of days to primary degradation. The BIOWIN 5 value = 1.1760 and the BIOWIN 6 value = 0.9761 were both greater than 0.5, and both indicated the substance is readily biodegradable. The BIOWIN 7 value of 0.7241 was greater than 0.5, and indicated that it biodegrades fast under anaerobic conditions.
Referenceopen allclose all
BIOWIN (v4.10) Program Results:
==============================
SMILES : C(COC(=O)CCCCCCCC=CCC(CCCCCC)O)(CO)(CC)CO
CHEM :
MOL FOR: C24 H46 O5
MOL WT : 414.63
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days
Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084
Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762
Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839
MolWt| * | Molecular Weight Parameter | | -0.1974
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1250
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437
Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -1.7232
MolWt| * | Molecular Weight Parameter | | -5.8878
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9908
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983
Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.2121
MolWt| * | Molecular Weight Parameter | | -0.9163
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9892
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691
Frag | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.1534
MolWt| * | Molecular Weight Parameter | | -0.5982
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.9825
============+============================================+=========+=========
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | 0.1611 | 0.4834
Frag | 1 | Ester [-C(=O)-O-C] | 0.3437 | 0.3437
Frag | 1 | Carbon with 4 single bonds & no hydrogens | 0.0676 | 0.0676
Frag | 2 | Methyl [-CH3] | 0.0004 | 0.0008
Frag | 17 | -CH2- [linear] | 0.0494 | 0.8401
Frag | 1 | -CH- [linear] | -0.0507 | -0.0507
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0124
MolWt| * | Molecular Weight Parameter | | -1.2335
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.1760
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | 1.0041 | 3.0124
Frag | 1 | Ester [-C(=O)-O-C] | 2.4462 | 2.4462
Frag | 1 | Carbon with 4 single bonds & no hydrogens | 0.3990 | 0.3990
Frag | 2 | Methyl [-CH3] | 0.0194 | 0.0389
Frag | 17 | -CH2- [linear] | 0.4295 | 7.3014
Frag | 1 | -CH- [linear] | -0.0998 | -0.0998
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0570
MolWt| * | Molecular Weight Parameter | |-11.9699
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9761
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177
Frag | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983
Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.3342
Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591
Frag | 17 | -CH2- [linear] | 0.0260 | 0.4418
Frag | 1 | -CH- [linear] | -0.1659 | -0.1659
Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.7241
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey
model) result is "weeks" or faster (i.e. "days", "days to weeks", or
"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then
the prediction is YES (readily biodegradable). If this condition is not
satisfied, the prediction is NO (not readily biodegradable). This method
is based on application of Bayesian analysis to ready biodegradation data
(see Help). Biowin5 and 6 also predict ready biodegradability, but for
degradation in the OECD301C test only; using data from the Chemicals
Evaluation and Research Institute Japan (CERIJ) database.
Description of key information
The biodegradability of the substance in water was determined through a weight of evidence evaluation using two studies. An analogue substance exhibited ready biodegradability in a CO2 evolution test (i.e., 69% degradation in 29 days, not meeting the 10-d window); the 10-day window does not apply to multi-constituent and UVCB substances and the test substance (as a UVCB) may thus be considered readily biodegradable. In addition, a validated QSAR model (EPI Suite BIOWIN 4.10) predicts that the substance itself is readily biodegradable, based on two modules within the model: BIOWIN 3, which predicted ultimate degradation of the substance in the timeframe of “weeks”, and BIOWIN 5, which predicted that the substance “biodegrades fast”. Four additional modules within the model (BIOWIN 1, BIOWIN 2, BIOWIN 6 and BIOWIN 7) predicted that the substance “biodegrades fast”; one module (BIOWIN 4) predicted that primary degradation occurs within the timeframe of “days”. In summary, the QSAR prediction indicates that the substance does not contain any structural components that are refractory to rapid environmental degradation; this prediction is verified by the laboratory test on the analogue substance.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
- Type of water:
- freshwater
Additional information
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.