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CAS Num: 028588-74-1

SMILES : o1c(C)c(S)cc1

CHEM : 3-Furanthiol, 2-methyl-

MOL FOR: C5 H6 O1 S1

MOL WT : 114.16

------------------------------ 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) = 2.60

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

Boiling Pt (deg C): 160.45 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.46 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 328 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 630.8

log Kow used: 2.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 759.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 5.75E-004 atm-m3/mole (5.83E+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: 5.858E-004 atm-m3/mole (5.936E+001 Pa-m3/mole)

VP: 2.46 mm Hg (source: MPBPVP)

WS: 631 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.60 (KowWin est)

Log Kaw used: -1.629 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.229

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7479

Biowin2 (Non-Linear Model) : 0.8770

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8720 (weeks )

Biowin4 (Primary Survey Model) : 3.6145 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4304

Biowin6 (MITI Non-Linear Model): 0.4446

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2735

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): 299 Pa (2.24 mm Hg)

Log Koa (Koawin est ): 4.229

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

Mackay model : 1E-008

Octanol/air (Koa) model: 4.16E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.63E-007

Mackay model : 8.04E-007

Octanol/air (Koa) model: 3.33E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec

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

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.83E-007 (Junge-Pankow, Mackay avg)

3.33E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 210.1 L/kg (MCI method)

Log Koc: 2.322 (MCI method)

Koc : 180.4 L/kg (Kow method)

Log Koc: 2.256 (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 = 1.384 (BCF = 24.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7634 days (HL = 0.1724 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.410 (BCF = 25.7)

Log BAF Arnot-Gobas method (upper trophic) = 1.410 (BAF = 25.7)

log Kow used: 2.60 (estimated)

Volatilization from Water:

Henry LC: 0.000575 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.178 hours

Half-Life from Model Lake : 113.4 hours (4.723 days)

Removal In Wastewater Treatment:

Total removal: 22.65 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.88 percent

Total to Air: 19.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.337 1.28 1000

Water 24.2 360 1000

Soil 75.2 720 1000

Sediment 0.239 3.24e+003 0

Persistence Time: 304 hr

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