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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:


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

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