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CAS Number: 66577-04-6

SMILES : CCc1csc(c1)C

CHEM : 4-ethyl-2-methylthiophene

MOL FOR: C7 H10 S1

MOL WT : 126.22

------------------------------ 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) = 3.40

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

Boiling Pt (deg C): 180.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.95 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 127 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 119

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 139.59 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiophenes

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

Bond Method : 4.73E-003 atm-m3/mole (4.80E+002 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: 1.326E-003 atm-m3/mole (1.343E+002 Pa-m3/mole)

VP: 0.95 mm Hg (source: MPBPVP)

WS: 119 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -0.714 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7968

Biowin2 (Non-Linear Model) : 0.9146

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7705 (weeks )

Biowin4 (Primary Survey Model) : 3.5286 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3393

Biowin6 (MITI Non-Linear Model): 0.3372

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0721

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.1751

BioHC Half-Life (days) : 14.9666

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 115 Pa (0.863 mm Hg)

Log Koa (Koawin est ): 4.114

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

Mackay model : 2.61E-008

Octanol/air (Koa) model: 3.19E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.42E-007

Mackay model : 2.09E-006

Octanol/air (Koa) model: 2.55E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 63.0578 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.035 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.51E-006 (Junge-Pankow, Mackay avg)

2.55E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 392.8 L/kg (MCI method)

Log Koc: 2.594 (MCI method)

Koc : 892.2 L/kg (Kow method)

Log Koc: 2.950 (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 = 1.910 (BCF = 81.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4629 days (HL = 0.3444 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.970 (BCF = 93.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.970 (BAF = 93.3)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 0.00473 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.285 hours

Half-Life from Model Lake : 108.2 hours (4.509 days)

Removal In Wastewater Treatment:

Total removal: 67.41 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 7.50 percent

Total to Air: 59.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.17 4.07 1000

Water 35.1 360 1000

Soil 62.2 720 1000

Sediment 0.567 3.24e+003 0

Persistence Time: 181 hr

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