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EC number: 814-233-8 | CAS number: 444649-70-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- other: Adsorption estimated
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is an UVCB with several constituents, the Koc values were estimated for the major constituents, (which constitute approx. 99% of the composition) using the Kow based approach of KOCWIN v2.00. program.
- Specific details on test material used for the study:
- Input data for the model: Representative SMILES of the major constituents:
1. Cardura acrylate isomers: C(=O)(C=C)OCC(O)COC(=O)CC(C)(CCC)CCC
2. Neo undecanoic acid, 1-ester with 1,2,3-propanetriol mono-2-propenoate: C(=O)(C=C)OCC(O)COC(=O)CC(C)(CCC)CCCC
3. Cardura diester: C(C)(C)CC(C)C(C)(C)C(=O)OCC(O)COC(=O)C(C)(C)C(C)CC(C)C
See under test material information for composition details. - Computational methods:
- Since the test substance is an UVCB with several constituents and not all of its constituents are defined, the Koc values were estimated for the major constituents, (which constitute approx. 99% of the composition) using the Kow based approaches of KOCWIN v2.00. program.
Kow based estimation methodology:
The traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). Since an expanded experimental Koc database was available from the new MCI regression, it was decided to develop a log Kow estimation methodology that was potentially more accurate than existing log Kow QSARs for diverse structure datasets.
Effectively, the new log Kow methodology simply replaces the MCI descriptor with log Kow and derives similar equations. The derivation uses the same training and validation data sets. The training set is divided into the same non-polar (no correction factors) and correction factor sets. The same correction factors are also used.
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds because it was statistically more accurate to do so than to use the approach taken with the MCI-based method. The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
One non-polar compound was removed from the regression (hexabromobiphenyl) because it was the only compound without a recommended experimental log Kow and the accuracy of its estimated log Kow (9.10) is suspect. This equation is used for any compound having no correction factors.
For the multiple-linear regression using correction factors, log Kow was included as an individual descriptor. For compounds having correction factors, the equation is:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from Appendix D of the help manual multiplied by the number of times (N) that factor is counted for the structure. - Key result
- Type:
- Koc
- Value:
- >= 216.3 - <= 12 260 L/kg
- Remarks on result:
- other: estimated based on log Kow method of KOCWIN v.2.00 for major constituents
- Key result
- Type:
- log Koc
- Value:
- >= 2.09 - <= 4.08 dimensionless
- Remarks on result:
- other: estimated based on log Kow method of KOCWIN v.2.00 for major constituents
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Based on the estimated values for the major constituents using KOCWIN v2.00 program (EPISuite v 4.1), the Koc of the test substance can be considered to range from 216.3-12260 L/kg (log Koc = 2.09-4.08).
- Executive summary:
The soil adsorption coefficient (Koc) value for the test substance was estimated using the log Kow methods of KOCWIN v2.00 program (EPISuite v4.1). Since the test substance is an UVCB and not all of its constituents are defined, the Koc values were estimated for all its identified constituents, which are present at >1% and approximately constitute 99% of the composition. Using SMILES codes as the input parameter for the 4 major constituents, the Koc values based on log Kow method were estimated as follows:
- Cardura acrylate isomers: 216.3 L/kg; log Koc = 2.09
- Neo undecanoic acid, 1-ester with 1,2,3-propanetriol mono-2-propenoate: 403.7 L/kg; log Koc = 2.6
- Cardura diester: 12260 L/kg; log Koc = 4.08
The domain applicability evaluation indicated that the estimates for all the 3 constituents are reliable and accurate. Overall, based on the estimated values for the identified constituents using KOCWIN v2.00 program (EPISuite v 4.1), the Koc of the test substance ranges from 216.3-12260 L/kg (log Koc = 2.09-4.08) (US EPA, 2016). This range of Koc indicates moderate to slight mobility in soil/sediment or moderate to high adsorption potential to organic matter (White, 2009). Although the Koc value of the major constituent (present at >90%) corresponds to 216.3 L/kg (i.e, log Koc = 2.09), the upper limit of the range has been taken forward for risk assessment.
Reference
Details on results:
SMILES : O=C(C=C)OCC(O)COC(=O)CC(C)(CCC)CCC
CHEM : Cardura acrylate isomers
MOL FOR: C16 H28 O5
MOL WT : 300.40
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.864
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7417
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 1.8298
Estimated Koc: 67.58 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.53
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.8776
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 2.3350
Estimated Koc: 216.3 L/kg <===========
SMILES : O=C(C=C)OCC(O)COC(=O)CC(C)(CCC)CCCC
CHEM : Neo undecanoic acid, 1-ester with 1,2,3-propanetriol mono-2-propenoate
MOL FOR: C17 H30 O5
MOL WT : 314.43
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.364
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0023
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 2.0905
Estimated Koc: 123.2 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.02
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.1487
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 2.6061
Estimated Koc: 403.7 L/kg <===========
SMILES : C(C)(C)CC(C)C(C)(C)C(=O)OCC(O)COC(=O)C(C)(C)C(C)CC(C)C
CHEM : Cardura diester
MOL FOR: C23 H44 O5
MOL WT : 400.60
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 12.617
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.1770
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 3.2651
Estimated Koc: 1841 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.70
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6311
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 4.0884
Estimated Koc: 1.226e+004 L/kg <===========
Description of key information
Based on the estimated values for the identified constituents (present at >1%) using KOCWIN v2.00 program (EPISuite v 4.1), the Koc values of the test substance is considered to range from 216.3 -12260 L/kg (log Koc = 2.09-4.08). Although the Koc value of the major constituent (present at >95%) corresponds to 216.3 L/kg (i.e, log Koc = 2.09), the upper limit of the range has been taken forward for risk assessment as a conservative approach.
Key value for chemical safety assessment
- Koc at 20 °C:
- 12 260
Additional information
The soil adsorption coefficient (Koc) value for the test substance was estimated using the log Kow methods of KOCWIN v2.00 program (EPISuite v4.1). Since the test substance is an UVCB and not all of its constituents are defined, the Koc values were estimated for all its identified constituents, which are present at >1% and approximately constitute 99% of the composition. Using SMILES codes as the input parameter for the 4 major constituents, the Koc values based on log Kow method were estimated as follows:
- Cardura acrylate isomers: 216.3 L/kg; log Koc = 2.09
- Neo undecanoic acid, 1-ester with 1,2,3-propanetriol mono-2-propenoate: 403.7 L/kg; log Koc = 2.6
- Cardura diester: 12260 L/kg; log Koc = 4.08
The domain applicability evaluation indicated that the estimates for all the 3 constituents are reliable and accurate. Overall, based on the estimated values for the identified constituents using KOCWIN v2.00 program (EPISuite v 4.1), the Koc of the test substance ranges from 216.3-12260 L/kg (log Koc = 2.09-4.08) (US EPA, 2016). This range of Koc indicates moderate to slight mobility in soil/sediment or moderate to high adsorption potential to organic matter (White, 2009). Although the Koc value of the major constituent (present at >95%) corresponds to 216.3 L/kg (i.e, log Koc = 2.09), the upper limit of the range has been taken forward for risk assessment.
[LogKoc: 4.08]
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