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CAS Number: 51828-97-8
SMILES : O([Na])C(=O)C(=O)CCSC
CHEM : sodium 4-(methylsulfanyl)-2-oxobutanoate
MOL FOR: C5 H7 O3 S1 Na1
MOL WT : 170.16
------------------------------ 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) = -4.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.2E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23E-007 (Modified Grain method)
Subcooled liquid VP: 7.33E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.77E-006 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: -4.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60365 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-011 atm-m3/mole (3.14E-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: 2.060E-016 atm-m3/mole (2.087E-011 Pa-m3/mole)
VP: 9.2E-010 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: -4.48 (KowWin est)
Log Kaw used: -8.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.417
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): 9.77E-006 Pa (7.33E-008 mm Hg)
Log Koa (Koawin est ): 4.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.307
Octanol/air (Koa) model: 6.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.917
Mackay model : 0.961
Octanol/air (Koa) model: 5.13E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.0347 E-12 cm3/molecule-sec
Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.007 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.939 (Junge-Pankow, Mackay avg)
5.13E-007 (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 : 0.002808 L/kg (Kow method)
Log Koc: -2.552 (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) = -1.8845 days (HL = 0.01305 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9009)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9009)
log Kow used: -0.67 (estimated)
Volatilization from Water:
Henry LC: 3.1E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.464E+007 hours (1.027E+006 days)
Half-Life from Model Lake : 2.688E+008 hours (1.12E+007 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 0.0123 8.01 1000
Water 37.8 360 1000
Soil 62.1 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 583 hr