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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
Study period:
November 28, 2014
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 limited documentation / justification
Justification for type of information:
See the attached justification.
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
Principles of method if other than guideline:
See the justification for type of information.
Type of method:
other: in silico
Water solubility:
0.003 mg/L
Temp.:
25 °C
pH:
7

Compound Being Estimated:

SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

CHEM:trioctyl benzene-1,2,4-tricarboxylate

MOL FOR: C33 H54 O6

MOL WT: 546.79

 

Compound Being Used To Make Estimate:

SMILES: O=C(OCCCC)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC

CHEM: tributyl benzene-1,2,4-tricarboxylate

MOL FOR: C21 H30 O6

MOL WT: 378.47

 

 

----------------------- SUMMARY WATERNT v1.01 -----------------------

 

TYPE 

 NUM

   WATER SOLUBILITY FRAGMENT DESCRIPTION  

 COEFF  

 VALUE 

 Frag 

 12 

 -CH2-  [aliphatic carbon]               

-0.5370  

 -6.4442

 

Known Wat Sol of Base Compd:  5.9 (mg/L)

Known Wat Sol of Base Compd: -4.8072 (moles/L)

Adjustment Difference:       -6.444

 

Experimental Value Adjusted Log Wat Sol:-11.2514 (moles/L)

Experimental Value Adjusted     Wat Sol:  3.0649e-006 (mg/L)

  

Experimental Value Adjusted Wat Sol:  3.065e-03 (μg/L)

Conclusions:
The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.
Executive summary:

The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.

The above substance is estimated as insoluble in water.

Description of key information

Water solubility: 0.0031 µg/L

Key value for chemical safety assessment

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

Additional information

The predicted water solubilities of trioctyl benzene-1,2,4-tricarboxylate were:

0.0031 μg/L at 25 deg C (EPA WATERNT)

0.061 μg/L at 25 deg C (EPA WSKOWWIN)

The first value was considered most reliable so it was selected for the chemical safety assessment.

Therefore, the above substance appears insoluble in water.