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CAS Num: 007244-82-8
SMILES : S(CC)CCC(=O)O
CHEM : PROPANOIC ACID, 3-(ETHYLTHIO)-
MOL FOR: C5 H10 O2 S1
MOL WT : 134.19
------------------------------ 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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 242.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0238 (Modified Grain method)
VP (Pa, 25 deg C) : 3.18 (Modified Grain method)
Subcooled liquid VP: 0.0387 mm Hg (25 deg C, Mod-Grain method)
: 5.16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.264e+004
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33585 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 : 1.03E-008 atm-m3/mole (1.04E-003 Pa-m3/mole)
Group Method: 2.03E-009 atm-m3/mole (2.06E-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: 1.856E-007 atm-m3/mole (1.881E-002 Pa-m3/mole)
VP: 0.0238 mm Hg (source: MPBPVP)
WS: 2.26E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -6.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.536
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7563
Biowin2 (Non-Linear Model) : 0.8515
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0397 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6427
Biowin6 (MITI Non-Linear Model): 0.7492
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0213
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): 5.16 Pa (0.0387 mm Hg)
Log Koa (Koawin est ): 7.536
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-007
Octanol/air (Koa) model: 8.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.1E-005
Mackay model : 4.65E-005
Octanol/air (Koa) model: 0.000674
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.4949 E-12 cm3/molecule-sec
Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.584 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.38E-005 (Junge-Pankow, Mackay avg)
0.000674 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.715 L/kg (MCI method)
Log Koc: 0.940 (MCI method)
Koc : 6.271 L/kg (Kow method)
Log Koc: 0.797 (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) = -0.8281 days (HL = 0.1486 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.338 (BCF = 2.177)
Log BAF Arnot-Gobas method (upper trophic) = 0.338 (BAF = 2.177)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 2.03E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.341E+005 hours (1.392E+004 days)
Half-Life from Model Lake : 3.645E+006 hours (1.519E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0651 13.2 1000
Water 28.9 208 1000
Soil 71 416 1000
Sediment 0.0595 1.87e+003 0
Persistence Time: 404 hr