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EC number: 272-028-3 | CAS number: 68649-42-3
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Data is from HYDROWIN v2.00 of EPI suite
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Dialkyl(C1-C14)dithiophosphoric acid, zinc salt
- Molecular formula: C28H60O4P2S4Zn
- Molecular weight: 716.38 g/mol
- Smiles notation: [Zn+2].CCCCCCCOP(=S)([S-])OCCCCCCC.CCCCCCCOP(=S)([S-])OCCCCCCC
- InChl: 1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Key result
- Temp.:
- 25 °C
- DT50:
- 2.83 d
- Type:
- other: estimated data
- Remarks on result:
- other: Half-life value reported at pH range 5-10, respectively.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 2.83 days at pH range 5-10, respectively (at 25 deg C), indicating that it is slowly hydrolysable.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound Dialkyl(C1 -C14)dithiophos phoric acid, zinc salt (CAS No. 68649 -42 -3). The estimated half-life of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 2.83 days at pH range 5-10, respectively (at 25 deg C), indicating that it is slowly hydrolysable.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : S=P(OC)(OCCCCCCCCCCCCCC)S[Zn]SP(OC)(OCCCCCCCCCCCC)=S
CHEM : Phosphorodithioic acid, o,o-di-C1-14-alkyl esters, zinc salts
MOL FOR: C28 H60 O4 P2 S4 Mg1 Zn1
MOL WT : 716.37
--------------------------- HYDROWIN v2.00 Results ---------------------------
Thiophosphate: S=P-({O,S}-R)3
R1{-O-}: -CH3
R1{-S-}: n-Octyl-
Log Kn (/sec) = -5.5475
Kn = 2.835e-006/sec = 0.0001701/min
= 0.0102/hr = 0.2449/day
Log Kb (/M-sec) = -11.8558
Kb = 1.394e-012/M-sec = 8.363e-011/M-min
= 5.018e-009/M-hr = 1.204e-007/M-day
Log Ka : ** Acid-catalyzed rates can NOT be estimated at this time.
Estimated Half-Lives (for Phosphorus Ester):
-------------------------------------------
pH5 : 2.83 days
pH6 : 2.83 days
pH7 : 2.83 days
pH8 : 2.83 days
pH9 : 2.83 days
pH10: 2.83 days
Thiophosphate: S=P-({O,S}-R)3
R1{-O-}: -CH3
R1{-S-}: n-Octyl-
Log Kn (/sec) = -5.5475
Kn = 2.835e-006/sec = 0.0001701/min
= 0.0102/hr = 0.2449/day
Log Kb (/M-sec) = -11.8558
Kb = 1.394e-012/M-sec = 8.363e-011/M-min
= 5.018e-009/M-hr = 1.204e-007/M-day
Log Ka : ** Acid-catalyzed rates can NOT be estimated at this time.
Estimated Half-Lives (for Phosphorus Ester):
-------------------------------------------
pH5 : 2.83 days
pH6 : 2.83 days
pH7 : 2.83 days
pH8 : 2.83 days
pH9 : 2.83 days
pH10: 2.83 days
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound Dialkyl(C1 -C14)dithio phosphoric acid, zinc salt (CAS No. 68649 -42 -3). The estimated half-life of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 2.83 days at pH range 5-10, respectively (at 25 deg C), indicating that it is slowly hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 2.83 d
- at the temperature of:
- 25 °C
Additional information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound Dialkyl(C1 -C14)dithio phosphoric acid, zinc salt (CAS No. 68649 -42 -3). The estimated half-life of Dialkyl(C1-C14)dithiophosphoric acid, zinc salt was estimated to be 2.83 days at pH range 5-10, respectively (at 25 deg C), indicating that it is slowly hydrolysable.
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