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CAS Number:

SMILES : CCCC(=S)OCc1ccco1

CHEM : O-(2-furylmethyl) butanethioate

MOL FOR: C9 H12 O2 S1

MOL WT : 184.25

------------------------------ 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) = 2.98

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

Boiling Pt (deg C): 259.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00834 (Modified Grain method)

VP (Pa, 25 deg C) : 1.11 (Modified Grain method)

Subcooled liquid VP: 0.0163 mm Hg (25 deg C, Mod-Grain method)

: 2.17 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 148.7

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.058 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.04E-004 atm-m3/mole (1.05E+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: 1.360E-005 atm-m3/mole (1.378E+000 Pa-m3/mole)

VP: 0.00834 mm Hg (source: MPBPVP)

WS: 149 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -2.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.351

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6598

Biowin2 (Non-Linear Model) : 0.5968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7920 (weeks )

Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2322

Biowin6 (MITI Non-Linear Model): 0.1572

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5149

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): 2.17 Pa (0.0163 mm Hg)

Log Koa (Koawin est ): 5.351

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

Mackay model : 1.38E-006

Octanol/air (Koa) model: 5.51E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.99E-005

Mackay model : 0.00011

Octanol/air (Koa) model: 4.41E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.6707 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.149 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.01E-005 (Junge-Pankow, Mackay avg)

4.41E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 156.7 L/kg (MCI method)

Log Koc: 2.195 (MCI method)

Koc : 607.1 L/kg (Kow method)

Log Koc: 2.783 (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 = 1.635 (BCF = 43.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6936 days (HL = 0.2025 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.657 (BCF = 45.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.657 (BAF = 45.36)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.027 hours

Half-Life from Model Lake : 212.3 hours (8.845 days)

Removal In Wastewater Treatment:

Total removal: 10.22 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.25 percent

Total to Air: 4.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.361 2.3 1000

Water 24.5 360 1000

Soil 74.9 720 1000

Sediment 0.196 3.24e+003 0

Persistence Time: 390 hr

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