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CAS Num: 001883-78-9

SMILES : o1cccc1CSC(C)C

CHEM : Furan, 2- (1-methylethyl)thio methyl -

MOL FOR: C8 H12 O1 S1

MOL WT : 156.24

------------------------------ 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) = 2.91

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

Boiling Pt (deg C): 201.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.337 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 45 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 235.1

log Kow used: 2.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 285.04 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.12E-004 atm-m3/mole (1.13E+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: 2.947E-004 atm-m3/mole (2.986E+001 Pa-m3/mole)

VP: 0.337 mm Hg (source: MPBPVP)

WS: 235 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.91 (KowWin est)

Log Kaw used: -2.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.249

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6732

Biowin2 (Non-Linear Model) : 0.6878

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8539 (weeks )

Biowin4 (Primary Survey Model) : 3.6223 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1664

Biowin6 (MITI Non-Linear Model): 0.1406

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2175

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): 41.2 Pa (0.309 mm Hg)

Log Koa (Koawin est ): 5.249

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

Mackay model : 7.28E-008

Octanol/air (Koa) model: 4.36E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.63E-006

Mackay model : 5.83E-006

Octanol/air (Koa) model: 3.48E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 125.0881 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.026 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.23E-006 (Junge-Pankow, Mackay avg)

3.48E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1246 L/kg (MCI method)

Log Koc: 3.096 (MCI method)

Koc : 335.1 L/kg (Kow method)

Log Koc: 2.525 (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 = 1.584 (BCF = 38.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6403 days (HL = 0.2289 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.645 (BCF = 44.12)

Log BAF Arnot-Gobas method (upper trophic) = 1.645 (BAF = 44.12)

log Kow used: 2.91 (estimated)

Volatilization from Water:

Henry LC: 0.000112 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.81 hours

Half-Life from Model Lake : 190 hours (7.917 days)

Removal In Wastewater Treatment:

Total removal: 10.05 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.72 percent

Total to Air: 5.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.272 2.05 1000

Water 20.9 360 1000

Soil 77.9 720 1000

Sediment 0.895 3.24e+003 0

Persistence Time: 433 hr

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