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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
August 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Water solubility is calculated using the program WATERNT v1.01 (part of US EPA EPI Suite v4.00). The estimation methodology is based upon a "fragment constant" method very similar to the method of the program KOWWIN (see Sect. 4.7)
Type of method:
other: calculation
Key result
Water solubility:
0.002 mg/L
Temp.:
25 °C
Remarks on result:
other: water solubility estimate from fragments (program WATERNT v1.01)
Remarks:
C12-branched component
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: water solubility estimate from fragments (program WATERNT v1.01)
Remarks:
C13-branched component

Table 1: C12 -branched component (Smiles code: CC(C)CCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCC(C)CC

 Type  Num  Water solubility fragment description  Coeff  Value
 Frag  4  -CH3 [aliphatic carbon]  -0.3213  -1.2851
  Frag 18   -CH2- [aliphatic carbon]  -0.5370  -9.6663
  Frag  4  -CH [aliphatic carbon]  -0.5285  -2.1141
  Frag  2  -OH [hydroxy, aliphatic attach]  1.6012  3.2025
 Frag  2  -C(=O)O [ester, aliphatic attach]  0.5757  1.1515
 const    Equation Constant    0.2492

log water sol (moles/L) at 25 °C = -8.4623

Water solubility at 25 °C = 0.0016787

Table 2: C13 -branched component (Smiles code: CC(C)CCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCC(C)CC

 Type  Num  Water solubility fragment description  Coeff  Value
 Frag  4  -CH3 [aliphatic carbon]  -0.3213  -1.2851
  Frag 18   -CH2- [aliphatic carbon]  -0.5370  -10.7404
  Frag  4  -CH [aliphatic carbon]  -0.5285  -2.1141
  Frag  2  -OH [hydroxy, aliphatic attach]  1.6012  3.2025
 Frag  2  -C(=O)O [ester, aliphatic attach]  0.5757  1.1515
 const    Equation Constant    0.2492

log water sol (moles/L) at 25 °C = -9.5364

Water solubility at 25 °C = 0.00014972

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

Water solubility of diisotridecyl adipate was calculated using the Fragment Contribution method developed at Syracuse Research Corporation for US EPA. With the program WATERNT v1.01 (part of US EPA EPI Suite v4.00), water solubility of Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, C12-13-branched alkyl esters was estimated to 0.0016787 mg/L (C12 -branched component); 0.00014972 mg/L (C13 -branched component).

Description of key information

The two type of fragments that constitute the substance Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, C12-13-branched alkyl esters have a solubility of 0.0016787mg/L (C12) and 0,00014972 mg/L(C13).

Key value for chemical safety assessment

Water solubility:
0.002 mg/L
at the temperature of:
25 °C

Additional information