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CAS Number: 121-75-5
SMILES : CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
CHEM : Butanedioic acid, [(dimethoxyphosphinothioyl)thio]-, diethylester
MOL FOR: C10 H19 O6 P1 S2
MOL WT : 330.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.29
Log Kow (Exper. database match) = 2.36
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)
MP (exp database): 2.8 deg C
BP (exp database): 156-157 @ 0.7 mm Hg deg C
VP (exp database): 3.38E-06 mm Hg (4.51E-004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 78.45
log Kow used: 2.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 143 mg/L (20 deg C)
Exper. Ref: BOWMAN,BT & SANS,WW (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 427.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Esters, Dithiophosphates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.39E-010 atm-m3/mole (8.50E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.89E-09 atm-m3/mole (4.95E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.871E-007 atm-m3/mole (6.962E-002 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 78.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (exp database)
Log Kaw used: -6.699 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2526
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9033 (weeks )
Biowin4 (Primary Survey Model) : 4.2944 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6707
Biowin6 (MITI Non-Linear Model): 0.5691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3006
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000451 Pa (3.38E-006 mm Hg)
Log Koa (Koawin est ): 9.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00666
Octanol/air (Koa) model: 0.000281
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.194
Mackay model : 0.347
Octanol/air (Koa) model: 0.022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.4198 E-12 cm3/molecule-sec
Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.658 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.271 (Junge-Pankow, Mackay avg)
0.022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.27 L/kg (MCI method)
Log Koc: 1.495 (MCI method)
Koc : 101.8 L/kg (Kow method)
Log Koc: 2.008 (Kow method)
Experimental Log Koc: 2.36 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.056E-002 L/mol-sec
Kb Half-Life at pH 8: 132.459 days
Kb Half-Life at pH 7: 3.627 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.224 (BCF = 16.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1204 days (HL = 0.007579 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.387 (BCF = 24.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.387 (BAF = 24.39)
log Kow used: 2.36 (expkow database)
Volatilization from Water:
Henry LC: 4.89E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.176E+005 hours (9067 days)
Half-Life from Model Lake : 2.374E+006 hours (9.892E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.76 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.66 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0763 3.32 1000
Water 26 360 1000
Soil 73.9 720 1000
Sediment 0.0814 3.24e+003 0
Persistence Time: 610 hr