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CAS Num: 000583-92-6
SMILES : S(C)CCC(=O)C(=O)O
CHEM : BUTANOIC ACID, 4-(METHYLTHIO)-2-OXO-
MOL FOR: C5 H8 O3 S1
MOL WT : 148.18
------------------------------ 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) = -0.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00257 (Modified Grain method)
VP (Pa, 25 deg C) : 0.343 (Modified Grain method)
Subcooled liquid VP: 0.00696 mm Hg (25 deg C, Mod-Grain method)
: 0.928 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.102e+005
log Kow used: -0.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1171e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-011 atm-m3/mole (3.13E-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: 7.056E-010 atm-m3/mole (7.149E-005 Pa-m3/mole)
VP: 0.00257 mm Hg (source: MPBPVP)
WS: 7.1E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.67 (KowWin est)
Log Kaw used: -8.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.228
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7497
Biowin2 (Non-Linear Model) : 0.8246
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2363 (weeks )
Biowin4 (Primary Survey Model) : 4.0195 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5517
Biowin6 (MITI Non-Linear Model): 0.5649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9953
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): 0.928 Pa (0.00696 mm Hg)
Log Koa (Koawin est ): 8.228
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E-006
Octanol/air (Koa) model: 4.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000117
Mackay model : 0.000259
Octanol/air (Koa) model: 0.00331
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5547 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000188 (Junge-Pankow, Mackay avg)
0.00331 (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 : 0.3596 L/kg (Kow method)
Log Koc: -0.444 (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) = -1.4478 days (HL = 0.03566 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9066)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9066)
log Kow used: -0.67 (estimated)
Volatilization from Water:
Henry LC: 3.09E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.306E+007 hours (9.61E+005 days)
Half-Life from Model Lake : 2.516E+008 hours (1.048E+007 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 0.000717 7.89 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr