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CAS Num: 094278-27-0
SMILES : o1c(CSCCC(=O)OCC)ccc1
CHEM : Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester
MOL FOR: C10 H14 O3 S1
MOL WT : 214.28
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00191 (Modified Grain method)
VP (Pa, 25 deg C) : 0.255 (Modified Grain method)
Subcooled liquid VP: 0.00386 mm Hg (25 deg C, Mod-Grain method)
: 0.514 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 260.3
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-007 atm-m3/mole (2.69E-002 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: 2.069E-006 atm-m3/mole (2.096E-001 Pa-m3/mole)
VP: 0.00191 mm Hg (source: MPBPVP)
WS: 260 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -4.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.484
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8197
Biowin2 (Non-Linear Model) : 0.9828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8658 (weeks )
Biowin4 (Primary Survey Model) : 3.7675 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5360
Biowin6 (MITI Non-Linear Model): 0.5816
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7127
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): 0.515 Pa (0.00386 mm Hg)
Log Koa (Koawin est ): 7.484
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.83E-006
Octanol/air (Koa) model: 7.48E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00021
Mackay model : 0.000466
Octanol/air (Koa) model: 0.000598
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.6002 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.064 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000338 (Junge-Pankow, Mackay avg)
0.000598 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 179.2 L/kg (Kow method)
Log Koc: 2.253 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.329 (BCF = 21.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6496 days (HL = 0.02241 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.844 (BCF = 6.987)
Log BAF Arnot-Gobas method (upper trophic) = 0.844 (BAF = 6.987)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 2.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3223 hours (134.3 days)
Half-Life from Model Lake : 3.529E+004 hours (1470 days)
Removal In Wastewater Treatment:
Total removal: 3.17 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.206 2.13 1000
Water 24.7 360 1000
Soil 74.5 720 1000
Sediment 0.663 3.24e+003 0
Persistence Time: 469 hr