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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 939-415-5 | CAS number: -
- 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: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 May 2013 - 26 June 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Test temperature:
- 30 deg C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Agilent Technologies 1100 incorporating autosampler Polymer Laboratories Evaporative Light Scattering Detector 2100 (ELSD)
- Type, material and dimension of analytical column: Waters XSelect HSS cyano 5 |im (150 x 4.6 mm id)
- Injection volume: 5 uL
- Detection system: Polymer Laboratories Evaporative Light Scattering Detector 2100 (ELSD); UV detector
- ELSD parameters: Nebulizer temperature 40 deg C; Evaporator temperature 80 deg C; Gas flow 10. SLM
- UV detector wavelength: dead time and reference standards: 210 nm
MOBILE PHASES
- Type: Methanol: water (55:45 v/v), flow rate 1.0 mL/min. The mobile phase was ramped to 100 % methanol shortly after the elution of the last reference
standard to elute the highly retained test item components. This was carried out for the sample and sample blank injections only.
- Experiments with additives carried out on separate columns: no
- pH: 7.1
- Solutes for dissolving test and reference substances: Methanol
DETERMINATION OF DEAD TIME
- Method: The dead time was determined by measuring the retention time of formamide (purity*: 99.94%) at 820 mg/L in methanol:water (55:45 v/v).
REFERENCE SUBSTANCES
- Identity: Acetanilide; phenol; atrazine; isoproturon; triadimenol; linuron; naphthalene; endosulfan-diol; fenthion; alpha-endosulfan; phenanthrene, diclofop-methyl; DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 3.01 ug
- Quantity of reference substances: 0.5 ug
REPETITIONS
- Number of determinations: 2
EVALUATION
- Calculation of capacity factors k': k' = tr-t0/t0; where tr = retention time (min) and t0 = dead time (min)
- Calculation of retention times:
- Determination of the log Koc value: LogKoc = Logk'-A/B; where A = intercept of the calibration curve and B = slope of calibration curve - Type:
- Koc
- Value:
- > 427 000 L/kg
- Temp.:
- 30 °C
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- Temp.:
- 30 °C
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: see tables attached
- Details of fitted regression line (log k' vs. log Koc): y = 0.3358x-0.7231; R2 = 0.9291
- Graph of regression line attached: yes
- Average retention data for test substance: Retention time 34.250 & 34.300 mins. - Validity criteria fulfilled:
- not applicable
- Conclusions:
- The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27E05, logKoc >5.63.
- Executive summary:
Test System
The determination was carried out using the HPLC screening method, designed to be compatible with Method CI9 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.
The test utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used.
Conclusion
The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27E05, logKoc >5.63.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2008-08-28 to 2008-12-04
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- GLP - Guideline study, tested with the source substance Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol. In accordance to the ECHA guidance document “Practical guide 6: How to report read-across and categories (March 2010)”, the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Radiolabelling:
- no
- Test temperature:
- 25 °C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: HPLC-UV
- Type: Hewlett Packard 1050 Liquid Chromatograph
- Type, material and dimension of analytical (guard) column: Hypersil CPS (25 cm x 4.6 mm internal diameter)
- Detection system: UV detector
MOBILE PHASES
- Type: Acetonitrile : water (55:45 v/v)
- Experiments with additives carried out on separate columns: no
- pH: no data
- Solutes for dissolving test and reference substances: HPLC mobile phase
DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column (formamide)
REFERENCE SUBSTANCES
- Identity: Acetanilide, Nitrobenzene, Naphthalene, 2-Methylnaphthalene, Anthracene, DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 100 µL
- Quantity of reference substances: 20 µL
- Intervals of calibration: no data
REPETITIONS
- Number of determinations: duplicate
EVALUATION
- Calculation of capacity factors k': k = t'r / t0 = (tr - t0)/t0
- Calculation of retention times: true retention time obtained by subtracting deadtime, or t0 of I.D.S. from measured retention time of sample or reference.
- Determination of the log Koc value: log Koc = 4.99 log10k + 5.58 - Type:
- log Koc
- Value:
- 4 - 7
- Temp.:
- 25 °C
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- other: Expert statement
- Adequacy of study:
- supporting study
- Study period:
- 1997/07/09
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Expert statement (test technically not feasible)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
- Principles of method if other than guideline:
- Only expert statement, test technically not feasible.
- GLP compliance:
- yes
- Media:
- sediment
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Analytical monitoring:
- yes
- Type:
- other: Determination was not possible
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- KOCWIN v2.00
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Analytical monitoring:
- no
- Type:
- log Koc
- Value:
- 6.679
- Remarks on result:
- other: C30 H56 O6, calculation based on log Kow
- Type:
- log Koc
- Value:
- 7.089
- Remarks on result:
- other: C30 H56 O6, MCI method
- Type:
- log Koc
- Value:
- 8.311
- Remarks on result:
- other: C36 H68 O6, calculation based on log Kow
- Type:
- log Koc
- Value:
- 8.653
- Remarks on result:
- other: C36 H68 O6, MCI method
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- KOCWIN v2.00
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
There is no specific data on the substance. Read-across to the physico-chemical properties of Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester (EC 613-848-7, CAS65870-94-2) is applicable based on the similarity in structure and physico-chemical properties.
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Radiolabelling:
- no
- Analytical monitoring:
- no
- Type:
- log Koc
- Value:
- 7.188
- Remarks on result:
- other: calculation based on log Kow
- Type:
- log Koc
- Value:
- 7.152
- Remarks on result:
- other: MCI method
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: analogue substance
- Justification for type of information:
- Investigation of adsorption/desorption is not required because available data indicate that structural variation does not influence test results or adverse effect profile (see read-across and category justifications attached in Section 13).
- Reason / purpose for cross-reference:
- read-across source
- Type:
- Koc
- Value:
- > 427 000 L/kg
- Temp.:
- 30 °C
- Type:
- log Koc
- Value:
- 5.63 dimensionless
- Temp.:
- 30 °C
Referenceopen allclose all
The main components of the test item had no dissociation constants within the environmentally relevant pH range and therefore, the test item was tested at an approximately neutral mobile phase.
As the slope of the calibration curve for the reference standards showed good first order correlation and as the retention times between duplicate injections for each solution were consistent, the HPLC method was considered valid for the determination of adsorption
coefficient. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
HPLC determination og log10Koc for the test item
Sample |
Component |
tr(minutes) |
k |
log10k |
log10Koc |
Standard Run A (t0= 3.177 minutes) |
Acetanilide |
3.548 |
0.117 |
-0.933 |
1.3 |
Nitrobenzene |
3.959 |
0.246 |
-0.609 |
2.4 |
|
Naphthalene |
4.360 |
0.372 |
-0.429 |
2.8 |
|
2-Methylnaphthalene |
4.521 |
0.423 |
-0.374 |
3.9 |
|
Anthracene |
4.852 |
0.527 |
-0.278 |
4.4 |
|
DDT |
6.105 |
0.922 |
-0.035 |
5.6 |
|
Sample A (t0= 3.228 minutes) |
Test item |
5.0 – 9.5 |
0.549 – 1.943 |
-0.267 – 0.288 |
4.3 – 7.0 |
Sample B (t0= 3.245 minutes) |
Test item |
5.0 – 9.5 |
0.541 – 1.928 |
-0.267 – 0.285 |
4.3 – 7.0 |
Standard Run B (t0= 3.166 minutes) |
Acetanilide |
3.537 |
0.117 |
-0.931 |
1.3 |
Nitrobenzene |
3.948 |
0.247 |
-0.607 |
2.4 |
|
Naphthalene |
4.350 |
0.374 |
-0.427 |
2.8 |
|
2-Methyl-naphthalene |
4.511 |
0.425 |
-0.372 |
3.9 |
|
Anthracene |
4.842 |
0.529 |
-0.276 |
4.4 |
|
DDT |
6.097 |
0.926 |
-0.033 |
5.6 |
Linear regression (based on mean of standard runs A and B)
log10Koc = 4.99 log10k + 5.58
According to the OECD guideline for testing of chemicals no. 106 (Screening version): “Adsorption/Desorption”, adopted May 12, 1981, the method as described is not applicable to substances which are not soluble in water to an extent which can be measured analytically. Since it was not possible to develop an analytical method that was selective and sensitive enough to measure concentrations of the test substance in aqueous samples accurately, the adsorption/desorption study can not be performed with this test substance.
In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 17.424
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.6830
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 7.0891
Estimated Koc: 1.228e+007 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 10.64
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.8104
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 6.6792
Estimated Koc: 4.778e+006 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 20.424
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.2469
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 8.6530
Estimated Koc: 4.498e+008 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 13.59
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.4421
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 8.3109
Estimated Koc: 2.046e+008 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 17.545
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.7460
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 7.1521
Estimated Koc: 1.419e+007 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 11.56
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 7.3193
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 7.1881
Estimated Koc: 1.542e+007 L/kg <===========
Description of key information
There is a high adsorption of the test item to soil and sediment particles (Estimated log Koc >5.63).
Key value for chemical safety assessment
Additional information
One reliable study is available. In this study (Fox, 2013) performed under GLP, the adsorption coefficient of the test item was determined using the HPLC Screening method, according to OECD TG 121 and EC Method C19.The test utilized a high performance liquid chromatograph. A commercially available cyanopropyl reverse phase HPLC column containing lipophilic and polar moieties was used. The adsorption coefficient (Koc) of the test item has been determined to be greater than 4.27 x 10E05, LogKoc >5.63.
The experimental result is supported by an estimation using KOCWIN v2.00 with smiles notation. Log Koc values of 7.1881 (estimate from log Kow) and 7.1521 (estimate with MCI method) were calculated for the substance indicating a high adsorption potential.
The Log Kow of the substance is > 9.4 which supports the high estimated Log Koc value.
Read-across to the environmental fate properties of Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate (EC 234-392-1, CAS 11138-60-6)) and its analogues is applicable based on the similarity in structure and physico-chemical properties. The justification for read-across is presented in Section 13 Assessment reports- Read-across justification.
The result for EC 613 -848 -7 is supported by the read-across to data on Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol, where a log Koc of 4 - 7 was established in a guideline study according to OECD 121 under GLP conditions.
Furthermore, testing on the read-across substance Fatty acids, C14-18 and C18-unsatd., branched and linear, esters with trimethylolpropane (CAS 85005-23-8) indicated that a study may not be technically feasible due to the low water solubility.
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.