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EC number: 270-470-1 | CAS number: 68441-66-7
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 21 Jul 2021 to 01 Mar 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- EC Guideline A.6. Water Solubility. November 16, 2019.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- OECD Guideline 105. Water Solubility. July 27, 1995.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Version / remarks:
- EPA Product Properties Test Guideline OPPTS 830.7840: Water Solubility: Column Elution Method; Shake Flask Method. March 1998.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Specific details on test material used for the study:
- No further details specified in the study report.
- Key result
- Water solubility:
- < 2 µg/L
- Conc. based on:
- other: Based on the four transitions
- Loading of aqueous phase:
- 50 mg/L
- Temp.:
- 20 °C
- pH:
- > 7.1 - < 8.3
- Key result
- Water solubility:
- < 2 µg/L
- Conc. based on:
- other: Based on the four transitions
- Loading of aqueous phase:
- 10 mg/L
- Temp.:
- 20 °C
- pH:
- > 7 - < 7.6
- Details on results:
- In both main studies, the mean analysed concentrations were
In the samples analysed after 24, 48 and 72 hours of steering signal for transition m/z 776.5 → m/z 657.5 was observed. Signal observed was below the lowest calibration point. Based on the estimated concentration it seemed that equilibrium was not reached. Therefore, the steering time was prolonged and samples after 96, 120 and 144 hours were analysed. In these samples response found for a sample analysed after 96 h of steering, for the 10 mg/L loading rate, was above lowest calibration point but still below limit of quantification. For 50 mg/L loading rate, signal observed was below the lowest calibration point. Equilibrium was not reached.
For transition m/z 818.6 → m/z 699.5 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 24 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 24, 72, 96 and 120 h steering time without reaching the equilibrium.
For transition 860.6 → m/z 741.5 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 24 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 72, 96 and 120 h steering time without reaching the equilibrium.
For transition m/z 888.6 → m/z 769.6 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 48 and 72 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 96 and 144 h steering time, without reaching the equilibrium.
For transitions m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5 and m/z 860.6 → m/z 741.5 no test material was detected in the pretreated sample from the blank water mixture after 144 hours of stirring. In the transition m/z 888.6 → m/z 769.6, a small response at the retention time of the test material was detected in the chromatograms of the pretreated sample from the blank water mixture after 144 hours of stirring. This concentration was below the lowest calibration solution (i.e., <0.1 μg/L). It was considered that it has no significant effect on the results of the test samples. - Conclusions:
- Based on the four transitions (i.e. m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5, m/z 860.6 → m/z 741.5 and m/z 888.6 → m/z 769.6) the water solubility was estimated as lower than 2 μg/L both at a loading rate of 10 mg/L and 50 mg/L.
- Executive summary:
The slow-stirring flask method was applied for the determination of the water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid. As the substance is a UVCB , the method was performed at two different loading rates.
Based on the four transitions (i.e. m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5, m/z 860.6 → m/z 741.5 and m/z 888.6 → m/z 769.6) the water solubility was estimated as lower than 2 μg/L both at a loading rate of 10 mg/L and 50 mg/L.
The pH of the aqueous samples was 7.0 – 7.6 measured at loading rate of 10 mg/L and 7.1 – 8.3 at loading rate of 50 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 2010
- 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:
- QSAR prediction utilising appropriate software EPISuite 4.0 WATERNT Program v 1.01
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Water Solubility Program (WATERNT) estimates the water solubility of organic compounds at 25oC. The WATERNT program and estimation methodology were developed at Syracuse Research Corporation for the US Environmental Protection Agency. The estimation methodology is based upon a "fragment constant" method very similar to the method of the KOWWIN Program which estimates octanol-water partition coefficients.WATERNT automatically retrieves experimental water solubility values from a database containing more than 6200 organic compounds with measured values. When a SMILES structure matches a database structure (via an exact atom-to-atom connection match), the experimental water solubility value is retrieved and shown in the Results Window.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- No further details required
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 5xC4, 1xC7; MW 801; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 4xC4, 2xC7; MW 843; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 4xC4, 1xC7, 1xC9; MW 871; pH not considered in calculation
- Details on results:
- the water solubility was calculated for the three identified components of this UVCB with area % > 10% in the GC-FID chromatogram (see also section 8)
- Conclusions:
- Interpretation of results (migrated information): insoluble (< 0.1 mg/L)Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 8.01x10-7 mg/L using EPISuite 4.0 (estimation with WATERNT Program (v1.01)).
- Executive summary:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 8.01x10-7 mg/L using EPISuite 4.0 (estimation with WATERNT Program (v1.01)). A further assessment utilising appropriate study approaches is currently underway.
Referenceopen allclose all
Main study at loading of 10 mg/L – water solubility of the test material
Stirring time [hours] | Analyzed concentration [mg/L] | pH | |||
m/z 776.5 → m/z 657.5 | m/z 818.6 → m/z 699.5 | m/z 860.6 → m/z 741.5 | m/z 888.6 → m/z 769.6 | ||
96 120 144 | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | 7.0 7.6 7.6 |
Mean [mg/L] | <LOQ | <LOQ | <LOQ | <LOQ |
|
Main study at loading of 50 mg/L – water solubility of the test material
Stirring time [hours] | Analyzed concentration [mg/L] | pH | |||
m/z 776.5 → m/z 657.5 | m/z 818.6 → m/z 699.5 | m/z 860.6 → m/z 741.5 | m/z 888.6 → m/z 769.6 | ||
96 120 144 | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | <LOQ <LOQ <LOQ | 8.3 7.1 7.4 |
Mean [mg/L] | <LOQ | <LOQ | <LOQ | <LOQ |
|
The analytical method was validated for the analysis of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid in water for the following parameters:
Validation parameter | Acceptance criteria | Transition | result |
Matrix effects ● ISO-medium
● M2-medium |
±20% |
m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 |
28 and -3.1% (not pass) -17 and -1.7% (pass) 13 and -1.2% (pass) -8.8 and -6.8% (pass) |
±20% | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | -5.0 and -3.2% (pass) -7.9 and -12% (pass) -24 and -25% (not pass) -34 and -29% (not pass) | |
Specificity | Response < 30% of the limit of quantification | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | Not peak detected 3.7% (pass) 2.7% (pass) 4.0% (pass) |
Calibration curve ● r
● Deviation |
>0.99 |
m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 |
r = 0.996 r = 0.997 r = 0.995 r = 0.997 |
≤ 15% | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | From -12 to 6% max From -10 to 5% max From -11 to 11% max From -11 to 7% max | |
Accuracy ● 2 μg/L
● 100 μg/L |
70-120% |
m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 |
84% (pass) 89% (pass) 84% (pass) 70% (pass) |
70-120% | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | 107% (pass) 102% (pass) 97% (pass) 85% (pass) | |
Repeatability ● 2 μg/L
● 100 μg/L |
≤ 20% |
m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 |
3.1% (pass) 5.0% (pass) 2.9% (pass) 5.6% (pass) |
≤ 20% | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | 2.4% (pass) 2.9% (pass) 2.3% (pass) 3.2% (pass) | |
Limit of quantification | Accuracy in the range 70-120% and a repeatability of ≤ 20% | m/z 776.5 → m/z 657.5 m/z 818.6 → m/z 699.5 m/z 860.6 → m/z 741.5 m/z 888.6 → m/z 769.6 | 2 μg/L 2 μg/L 2 μg/L 2 μg/L |
1. water solubility estimation for component MW 801, present for ca 10% (w/w) in Hatcol 1106:
SMILES : CCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC
CHEM : hexa DiPE with 5xC4 and 1xC7
MOL FOR: C43 H76 O13
MOL WT : 801.08
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276
Frag | 29 | -CH2- [aliphatic carbon] |-0.5370 |-15.5736
Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746
Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545
Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =8.0108e-007
2. water solubility estimation for component MW 843, present for ca 10% (w/w) in Hatcol 1106:
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC
CHEM : hexa ester DiPE with 4xC5 and 2xC7
MOL FOR: C46 H82 O13
MOL WT : 843.16
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276
Frag | 32 | -CH2- [aliphatic carbon] |-0.5370 |-17.1846
Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746
Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545
Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =8.4316e-007
3. water solubility estimation for component MW 871, present for ca 11% (w/w) in Hatcol 1106:
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCCCC)COC(=O)CCCC
CHEM : hexaester DiPE with 4xC4, 1xC7, 1xC9
MOL FOR: C48 H86 O13
MOL WT : 871.21
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276
Frag | 34 | -CH2- [aliphatic carbon] |-0.5370 |-18.2587
Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746
Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545
Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =8.7121e-007
Description of key information
The water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) shall be considered as insoluble in water (< 0.1 mg/L).
Key value for chemical safety assessment
- Water solubility:
- 0.1 mg/L
- at the temperature of:
- 25 °C
Additional information
In order to give an indication of the possible water solubility of substance EC# 270-470-1, this property was calculated for the components in Hatcol 1106 which are present for more than 10 % (w/w) based on GC-FID analysis, i.e. three hexa-esters of dipentaerythrithol with MW of 801, 843 and 871. Calculations were performed using EPI Suite 4.0: The stated values for water solubility (calc) were estimated with WATERNT Program (v1.01). * = value based on limit of quantification, i.e. limit of water solubility Calculated water solubility for Hatcol 1106 components > 10% (w/w) Hexa-ester 5xC4, 1xC7 Hexa-ester 4xC4, 2xC7 Hexa-ester 4x C4, 1x C7, 1x C9 Calculated MW 801 843 871 Estimated water solubility [mg/L] 8.01 E-07 8.43 E-07 8.71 E-07
The water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) shall be considered as insoluble in water (< 0.1 mg/L).
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