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CAS Number: 502-55-6
SMILES : CCOC(=S)SSC(=S)OCC
CHEM : Thioperoxydicarbonic acid, diethyl ester
MOL FOR: C6 H10 O2 S4
MOL WT : 242.39
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000194 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0259 (Modified Grain method)
MP (exp database): 30 deg C
Subcooled liquid VP: 0.000215 mm Hg (25 deg C, Mod-Grain method)
: 0.0287 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 457.7
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.76 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.036 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-007 atm-m3/mole (1.22E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.352E-007 atm-m3/mole (1.370E-002 Pa-m3/mole)
VP: 0.000194 mm Hg (source: MPBPVP)
WS: 458 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -5.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6322
Biowin2 (Non-Linear Model) : 0.3934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4980 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0907
Biowin6 (MITI Non-Linear Model): 0.0273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0287 Pa (0.000215 mm Hg)
Log Koa (Koawin est ): 7.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000105
Octanol/air (Koa) model: 5.74E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00377
Mackay model : 0.0083
Octanol/air (Koa) model: 0.000459
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.3468 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.541 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00603 (Junge-Pankow, Mackay avg)
0.000459 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.15 L/kg (MCI method)
Log Koc: 1.259 (MCI method)
Koc : 152.7 L/kg (Kow method)
Log Koc: 2.184 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.023 (BCF = 10.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9883 days (HL = 0.1027 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.949 (BCF = 8.889)
Log BAF Arnot-Gobas method (upper trophic) = 0.949 (BAF = 8.889)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 1.2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7598 hours (316.6 days)
Half-Life from Model Lake : 8.301E+004 hours (3459 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0733 1.08 1000
Water 38.1 900 1000
Soil 61.7 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 720 hr