S-allyl O-pentyl dithiocarbonate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

not applicable

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR method (WATERNT(v.1.01))

GLP compliance:

no

Remarks:

QSAR method

Type of method:

other: QSAR

Water solubility:

5.672 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: WATERNT(v.1.01)

Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method	Results		Remarks	Reference
QSAR estimate	Water Solubility (mg/L) at 25 dec C =  5.6719 SMILES : O(C(=S)SCC=C)CCCCC CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester MOL FOR: C9 H16 O1 S2 MOL WT : 204.35 TYPE  | NUM |    WATER SOLUBILITY FRAGMENT DESCRIPTION   |  COEFF   |  VALUE   -CH3    [aliphatic carbon]        |-0.3213   | -0.3213 -CH2-   [aliphatic carbon]       |-0.5370   | -2.6851 =CH2    [olefinic carbon]         |-0.4789   | -0.4789 =CH- or =C<  [olefinc carbon] |-0.3646   | -0.3646 -S-     [aliphatic attach]            |-0.0993   | -0.0993 -C(=S)-O  [aliphatic attach]      |-0.8568 **| -0.8568 Const |     |  Equation Constant         |          |  0.2492 - NOTE  |     |  An estimated coefficient (**) used                       Log Water Sol (moles/L) at 25 dec C  =   -4.5566     Water Solubility (mg/L) at 25 dec C  =   5.6719	Valid with restrictions (2); QSAR method; Estimated values		WATERNT(v.1.01)

Conclusions:

Interpretation of results: slightly soluble (0.1-100 mg/L)
Substance is predicted by QSAR method to be slightly soluble ( 5.6719 mg/l) with water

Executive summary:

A QSAR method predicts that the substance is slightly soluble (0.1-100 mg/L) with water.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

not applicable

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR method (WSKOW v1.42)

GLP compliance:

no

Remarks:

QSAR method

Type of method:

other: QSAR

Water solubility:

59.63 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: WSKOW v1.42

Overview of QSARs estimations onWater Solubility of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method	Results	Remarks	Reference
QSAR estimate	Water Sol: 59.63 mg/L   SMILES : O(C(=S)SCC=C)CCCCC CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester MOL FOR: C9 H16 O1 S2 MOL WT : 204.35 WSKOW v1.42 Results Log Kow  (estimated)  :  3.33 Log Kow (experimental):  not available from database Log Kow used by Water solubility estimates:  3.33 Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)      Correction(s):         Value      --------------------   -----       No Applicable Correction Factors   Log Water Solubility  (in moles/L) :  -3.535   Water Solubility at 25 deg C (mg/L):  59.63	Valid with restrictions (2); QSAR method; Estimated values	WSKOW v1.42

 

Conclusions:

Interpretation of results (migrated information):slightly soluble (0.1-100 mg/L
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Description of key information

Substance is predicted by QSAR method to be  slightly soluble ( 5.6719 mg/l) with water

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be slightly soluble ( 59.63 mg/l) with water

Interpretation of results: slightly soluble (0.1-100 mg/L)

Key value for chemical safety assessment

Water solubility:

5.672 mg/L

at the temperature of:

25 °C