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CAS Num: 013678-59-6

SMILES : o(c(cc1)C)c1SC

CHEM : Furan, 2-methyl-5-(methylthio)-

MOL FOR: C6 H8 O1 S1

MOL WT : 128.19

------------------------------ 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) = 2.51

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 172.72 (Adapted Stein & Brown method)

Melting Pt (deg C): -12.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 183 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 670.5

log Kow used: 2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 804.89 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.73E-004 atm-m3/mole (1.75E+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: 3.446E-004 atm-m3/mole (3.492E+001 Pa-m3/mole)

VP: 1.37 mm Hg (source: MPBPVP)

WS: 671 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.51 (KowWin est)

Log Kaw used: -2.150 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.660

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7412

Biowin2 (Non-Linear Model) : 0.8539

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8410 (weeks )

Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3891

Biowin6 (MITI Non-Linear Model): 0.3525

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1939

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): 167 Pa (1.25 mm Hg)

Log Koa (Koawin est ): 4.660

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.8E-008

Octanol/air (Koa) model: 1.12E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.5E-007

Mackay model : 1.44E-006

Octanol/air (Koa) model: 8.98E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.1968 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.05E-006 (Junge-Pankow, Mackay avg)

8.98E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 392.8 L/kg (MCI method)

Log Koc: 2.594 (MCI method)

Koc : 150.7 L/kg (Kow method)

Log Koc: 2.178 (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 = 1.324 (BCF = 21.07 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5824 days (HL = 0.2616 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.407 (BCF = 25.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.407 (BAF = 25.55)

log Kow used: 2.51 (estimated)

Volatilization from Water:

Henry LC: 0.000173 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.987 hours

Half-Life from Model Lake : 149.3 hours (6.223 days)

Removal In Wastewater Treatment:

Total removal: 10.67 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.86 percent

Total to Air: 7.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.201 1.28 1000

Water 21.5 360 1000

Soil 78 720 1000

Sediment 0.347 3.24e+003 0

Persistence Time: 401 hr

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