1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tri-C14-15-alkyl esters

Water solubility

Link to relevant study record(s)

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.

Key value for chemical safety assessment

Water solubility:

0.001 µg/L

at the temperature of:

25 °C