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CAS Num: 000111-17-1
SMILES : O=C(O)CCSCCC(=O)O
CHEM : Propanoic acid, 3,3 -thiobis-
MOL FOR: C6 H10 O4 S1
MOL WT : 178.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 346.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0019 (Modified Grain method)
MP (exp database): 129 deg C
Subcooled liquid VP: 0.000156 mm Hg (25 deg C, Mod-Grain method)
: 0.0208 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.974e+005
log Kow used: -0.18 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.72e+004 mg/L (26 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41027 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-014 atm-m3/mole (7.76E-009 Pa-m3/mole)
Group Method: 1.99E-015 atm-m3/mole (2.01E-010 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: 1.699E-011 atm-m3/mole (1.721E-006 Pa-m3/mole)
VP: 1.43E-005 mm Hg (source: MPBPVP)
WS: 1.97E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.18 (KowWin est)
Log Kaw used: -11.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8081
Biowin2 (Non-Linear Model) : 0.8538
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5346 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3618 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7420
Biowin6 (MITI Non-Linear Model): 0.7971
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3136
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): 0.0208 Pa (0.000156 mm Hg)
Log Koa (Koawin est ): 11.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000144
Octanol/air (Koa) model: 0.0518
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00518
Mackay model : 0.0114
Octanol/air (Koa) model: 0.805
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3848 E-12 cm3/molecule-sec
Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.734 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00829 (Junge-Pankow, Mackay avg)
0.805 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.37 L/kg (MCI method)
Log Koc: 1.647 (MCI method)
Koc : 1.138 L/kg (Kow method)
Log Koc: 0.056 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1910 days (HL = 0.06442 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9442)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9442)
log Kow used: -0.18 (estimated)
Volatilization from Water:
Henry LC: 1.99E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.927E+011 hours (1.636E+010 days)
Half-Life from Model Lake : 4.285E+012 hours (1.785E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 6.18e-008 11.5 1000
Water 22.4 208 1000
Soil 77.5 416 1000
Sediment 0.0742 1.87e+003 0
Persistence Time: 442 hr