Registration Dossier
Registration Dossier
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EC number: 942-072-4 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
<0.05 mg/L at 25 °C, pH = 7, referring to the ester components
Key value for chemical safety assessment
Additional information
The water solubility of the homologue series of the fatty acid esters present in different amounts in the substance Fatty acids, coco, decyl esters, decreases with increasing chain length as determined with ACD/Percepta (v.14.0.0, Build 2726), WATERNT and WSKOW (v1.41). Even the water solubility for the shortest and therefore most soluble component, the octanoic acid decyl ester (decyl octanoate), with 0.002 mg/L (determined with ACD/Percepta) or in worst case calculated with WATERNT (0.0038 mg/L) is much below 0.05 mg/L.
In comparison the water solubility of the structurally similar substance Fatty acids, coco, 2-ethylhexyl esters (CAS 92044-87-6) is as well below 0.05 mg/L, although the ethyl hexyl ester component (ethyl hexanol: 880 mg/L Amidon, GL 1974) is much more polar and thus more water soluble than the decyl ester component. Decanol has a water solubility of 37 mg/L (Barton, 1984) and 39.5 mg/L (Yalkowski, 1980), respectively, and is slightly below the values obtained from the QSAR models ACD and WATERNT (54.9 mg/L, (ACD/Percepta) and 78.61 mg/L (WATERNT)) and slightly higher than calculated with WSKOW (28.21 mg/L).
Even if decanol as free alcohol is the best soluble component (concentration in registered substance below 500 ppm) of the substance Fatty acids, coco, decyl esters (CAS 93455 -79 -9) and would be considered to be the worst-case with highest solubility of the UVCB substance, the concentration of decanol would be maximum 0.039 mg/L (solubility of decanol <78.61 mg/L and maximum concentration below 500 ppm).
Considering these information and weighing the amounts of components present in the substance, the water solubility of the substance Fatty acids, coco, decyl esters (CAS 93455-79-9) was derived to be below <0.05 mg/L referring to the ester components.
Overview on calculated values with different models:
|
Water solubility [mg/L] with model |
||
Fatty acid chain length |
ACD (v14.0.0) |
WATER NT (v1.01) |
WSKOW (v1.42) |
C8 |
0.002 |
0.0038 |
0.0037 |
C10 |
0.0007 |
0.00035 |
0.00036 |
C12 |
0.0005 |
0.000032 |
0.000036 |
C14 |
0.0001 |
0.0000029 |
0.0000035 |
C16 |
0.00003 |
0.00000039 |
0.00000034 |
C18 |
0.000007 |
0.000000042 |
0.000000033 |
Rounded values for WATER NT and WSKOW results
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