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CAS Num: 065505-16-0
SMILES : O=C(c2cocc2)Sc1c(oc(c1)C)C
CHEM : 3-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) ester
MOL FOR: C11 H10 O3 S1
MOL WT : 222.26
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 319.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000148 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0198 (Modified Grain method)
Subcooled liquid VP: 0.000703 mm Hg (25 deg C, Mod-Grain method)
: 0.0938 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.99
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.528 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.99E-006 atm-m3/mole (3.03E-001 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: 3.332E-006 atm-m3/mole (3.376E-001 Pa-m3/mole)
VP: 0.000148 mm Hg (source: MPBPVP)
WS: 13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -3.913 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7511
Biowin2 (Non-Linear Model) : 0.7324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5583 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1667
Biowin6 (MITI Non-Linear Model): 0.0576
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0937 Pa (0.000703 mm Hg)
Log Koa (Koawin est ): 7.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.2E-005
Octanol/air (Koa) model: 1.96E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00115
Mackay model : 0.00255
Octanol/air (Koa) model: 0.00157
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.7811 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.072 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00185 (Junge-Pankow, Mackay avg)
0.00157 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 537.1 L/kg (MCI method)
Log Koc: 2.730 (MCI method)
Koc : 799.5 L/kg (Kow method)
Log Koc: 2.903 (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 = 2.303 (BCF = 200.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3462 days (HL = 0.4506 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.208 (BCF = 161.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.208 (BAF = 161.5)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 2.99E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 293.4 hours (12.23 days)
Half-Life from Model Lake : 3326 hours (138.6 days)
Removal In Wastewater Treatment:
Total removal: 29.71 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.27 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 2.14 1000
Water 19 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.564 8.1e+003 0
Persistence Time: 1.02e+003 hr