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CAS Num: 013678-68-7

SMILES : O=C(SCc(occ1)c1)C

CHEM : Ethanethioic acid, S-(2-furanylmethyl) ester

MOL FOR: C7 H8 O2 S1

MOL WT : 156.20

------------------------------ 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) = 1.30

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

Boiling Pt (deg C): 231.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0649 (Modified Grain method)

VP (Pa, 25 deg C) : 8.65 (Modified Grain method)

Subcooled liquid VP: 0.0696 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5513

log Kow used: 1.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9836.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.03E-006 atm-m3/mole (5.09E-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: 2.419E-006 atm-m3/mole (2.452E-001 Pa-m3/mole)

VP: 0.0649 mm Hg (source: MPBPVP)

WS: 5.51E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.30 (KowWin est)

Log Kaw used: -3.687 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.987

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6732

Biowin2 (Non-Linear Model) : 0.6880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8540 (weeks )

Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2168

Biowin6 (MITI Non-Linear Model): 0.1508

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4629

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): 9.28 Pa (0.0696 mm Hg)

Log Koa (Koawin est ): 4.987

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

Mackay model : 3.23E-007

Octanol/air (Koa) model: 2.38E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.17E-005

Mackay model : 2.59E-005

Octanol/air (Koa) model: 1.91E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 105.5678 E-12 cm3/molecule-sec

Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.216 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.88E-005 (Junge-Pankow, Mackay avg)

1.91E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.97 L/kg (MCI method)

Log Koc: 1.491 (MCI method)

Koc : 25.99 L/kg (Kow method)

Log Koc: 1.415 (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 = 0.525 (BCF = 3.353 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1871 days (HL = 0.065 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.372 (BCF = 2.357)

Log BAF Arnot-Gobas method (upper trophic) = 0.372 (BAF = 2.357)

log Kow used: 1.30 (estimated)

Volatilization from Water:

Henry LC: 5.03E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 146.7 hours (6.115 days)

Half-Life from Model Lake : 1706 hours (71.07 days)

Removal In Wastewater Treatment:

Total removal: 2.21 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.303 2.43 1000

Water 33.5 360 1000

Soil 66.1 720 1000

Sediment 0.105 3.24e+003 0

Persistence Time: 398 hr

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