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CAS Num: 000646-01-5
SMILES : S(C)CCC(=O)O
CHEM : PROPANOIC ACID, 3-(METHYLTHIO)-
MOL FOR: C4 H8 O2 S1
MOL WT : 120.17
------------------------------ 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) = 0.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0764 (Modified Grain method)
VP (Pa, 25 deg C) : 10.2 (Modified Grain method)
Subcooled liquid VP: 0.098 mm Hg (25 deg C, Mod-Grain method)
: 13.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.737e+004
log Kow used: 0.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0357e+005 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 : 7.76E-009 atm-m3/mole (7.86E-004 Pa-m3/mole)
Group Method: 1.94E-009 atm-m3/mole (1.97E-004 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: 1.793E-007 atm-m3/mole (1.817E-002 Pa-m3/mole)
VP: 0.0764 mm Hg (source: MPBPVP)
WS: 6.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.66 (KowWin est)
Log Kaw used: -6.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7630
Biowin2 (Non-Linear Model) : 0.8749
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2982 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0599 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6350
Biowin6 (MITI Non-Linear Model): 0.7445
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): 13.1 Pa (0.098 mm Hg)
Log Koa (Koawin est ): 7.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-007
Octanol/air (Koa) model: 3.54E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.29E-006
Mackay model : 1.84E-005
Octanol/air (Koa) model: 0.000283
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.1032 E-12 cm3/molecule-sec
Half-Life = 0.816 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.795 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.33E-005 (Junge-Pankow, Mackay avg)
0.000283 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.782 L/kg (MCI method)
Log Koc: 0.680 (MCI method)
Koc : 3.317 L/kg (Kow method)
Log Koc: 0.521 (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) = -0.9672 days (HL = 0.1078 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.291)
Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)
log Kow used: 0.66 (estimated)
Volatilization from Water:
Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.308E+005 hours (1.378E+004 days)
Half-Life from Model Lake : 3.609E+006 hours (1.504E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0642 19.6 1000
Water 30.8 208 1000
Soil 69 416 1000
Sediment 0.0589 1.87e+003 0
Persistence Time: 398 hr