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CAS Number:

SMILES : CC(c1ccco1)S

CHEM : 1-(furan-2-yl)ethanethiol

MOL FOR: C6 H8 O1 S1

MOL WT : 128.19

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.27

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

Boiling Pt (deg C): 172.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -25.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.38 (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): 1074

log Kow used: 2.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 869.59 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans

Benzyl Thiols

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

Bond Method : 2.79E-004 atm-m3/mole (2.83E+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: 2.167E-004 atm-m3/mole (2.196E+001 Pa-m3/mole)

VP: 1.38 mm Hg (source: MPBPVP)

WS: 1.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.27 (KowWin est)

Log Kaw used: -1.943 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.213

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6865

Biowin2 (Non-Linear Model) : 0.7665

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9159 (weeks )

Biowin4 (Primary Survey Model) : 3.6628 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3461

Biowin6 (MITI Non-Linear Model): 0.3699

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5033

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 ): 4.213

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

Mackay model : 1.8E-008

Octanol/air (Koa) model: 4.01E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.5E-007

Mackay model : 1.44E-006

Octanol/air (Koa) model: 3.21E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 143.8842 E-12 cm3/molecule-sec

Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.892 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)

3.21E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 382.9 L/kg (MCI method)

Log Koc: 2.583 (MCI method)

Koc : 93.27 L/kg (Kow method)

Log Koc: 1.970 (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 = 1.166 (BCF = 14.64 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9435 days (HL = 0.1139 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.119 (BCF = 13.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.119 (BAF = 13.15)

log Kow used: 2.27 (estimated)

Volatilization from Water:

Henry LC: 0.000279 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.531 hours

Half-Life from Model Lake : 133.5 hours (5.561 days)

Removal In Wastewater Treatment:

Total removal: 13.82 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.28 percent

Total to Air: 11.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.314 1.78 1000

Water 21 360 1000

Soil 78.4 720 1000

Sediment 0.332 3.24e+003 0

Persistence Time: 382 hr

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