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CAS Number: 2464-23-5
SMILES : C(C(=O)C(=O)O)S
CHEM : 2-oxo-3-sulfanylpropanoic acid
MOL FOR: C3 H4 O3 S1
MOL WT : 120.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0124 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66 (Modified Grain method)
Subcooled liquid VP: 0.0235 mm Hg (25 deg C, Mod-Grain method)
: 3.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3819e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.74E-011 atm-m3/mole (7.84E-006 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: 1.960E-009 atm-m3/mole (1.986E-004 Pa-m3/mole)
VP: 0.0124 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.30 (KowWin est)
Log Kaw used: -8.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7630
Biowin2 (Non-Linear Model) : 0.8750
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0600 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5854
Biowin6 (MITI Non-Linear Model): 0.6507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0488
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): 3.13 Pa (0.0235 mm Hg)
Log Koa (Koawin est ): 7.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-007
Octanol/air (Koa) model: 3.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-005
Mackay model : 7.66E-005
Octanol/air (Koa) model: 0.000311
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.4839 E-12 cm3/molecule-sec
Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.335 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.56E-005 (Junge-Pankow, Mackay avg)
0.000311 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.1612 L/kg (Kow method)
Log Koc: -0.793 (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) = -1.8400 days (HL = 0.01445 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.895)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
log Kow used: -1.30 (estimated)
Volatilization from Water:
Henry LC: 7.74E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.29E+006 hours (3.454E+005 days)
Half-Life from Model Lake : 9.044E+007 hours (3.768E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00269 6.67 1000
Water 33.5 208 1000
Soil 66.4 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 391 hr