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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: accepted calculation method
Justification for type of information:
Water solubility is calculated using the program WSKOWWIN (part of US EPA EPI Suite v4.11). The estimation methodology is based upon a "fragment constant" method very similar to the method of the program KOWWIN (see Sect. 4.7)
Qualifier:
no guideline followed
Principles of method if other than guideline:
Water solubility is calculated using the program WSKOWWIN (part of US EPA EPI Suite v4.11). The estimation methodology is based upon a "fragment constant" method very similar to the method of the program KOWWIN (see Sect. 4.7)
GLP compliance:
no
Type of method:
other: calculation
Key result
Water solubility:
<= 0.781 other: ng/L
Temp.:
25 °C
Remarks on result:
other: water solubility estimate from fragments (program WATERNT v1.01)

Water Sol (v1.01 est): 7.812 e-007 mg/L

SMILES: CCCCCCCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCC

MOL FOR: C48 H92 O7

MOL WT : 781.26

 
 Type  Num  Water solubility Fragment Description  Coeff  Value

Frag

Frag

Frag

Frag

Frag

Const

 6

41

1

3

1

-CH3 (aliphatic carbon)

-CH2 (aliphatic carbon)

-OH (hydroxy, aliphatic attach)

-C(=O)O (ester, aliphatic attach)

-tert cabon (3 or more carbon attach)

Equation constant

-0.3213

-0.5370

1.6012

0.5757

-0.5774

-0.9638

-22.0178

1.6012

1.7272

-0.5774

0.2492

 Note    Minimum Solubility (log S = -12) applied    

                             Log Water Sol (moles/L) at 25 dec C  =  -12.0000

                             Water Solubility (mg/L) at 25 dec C  =7.8126e-007

Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
Executive summary:

Water solubility of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tri-C14-15-alkyl esters was calculated using the Fragment Contribution method developed at Syracuse Research Corporation for US EPA. With the program WATER Sol (v1.01) (part of US EPA EPI Suite v4.11), water solubility of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tri-C14-15-alkyl esters was estimated to 7.813 E-07.

Description of key information

Key value for chemical safety assessment

Water solubility:
0.001 µg/L
at the temperature of:
25 °C

Additional information