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CAS Num: 000872-55-9

SMILES : CCc1cccs1

CHEM : 2-Ethylthiophene

MOL FOR: C6 H8 S1

MOL WT : 112.19

------------------------------ 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) = 2.85

Log Kow (Exper. database match) = 2.87

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 159.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.11E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 134 deg C

VP (exp database): 1.12E+01 mm Hg (1.49E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 378.6

log Kow used: 2.87 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 292 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 415.95 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiophenes

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

Bond Method : 4.29E-003 atm-m3/mole (4.35E+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: 3.256E-003 atm-m3/mole (3.299E+002 Pa-m3/mole)

VP: 8.35 mm Hg (source: MPBPVP)

WS: 379 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.87 (exp database)

Log Kaw used: -0.756 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.626

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7488

Biowin2 (Non-Linear Model) : 0.8800

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8764 (weeks )

Biowin4 (Primary Survey Model) : 3.6173 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3477

Biowin6 (MITI Non-Linear Model): 0.3875

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3484

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.2171

BioHC Half-Life (days) : 16.4843

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

Vapor pressure (liquid/subcooled): 1.49E+003 Pa (11.2 mm Hg)

Log Koa (Koawin est ): 3.626

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

Mackay model : 2.01E-009

Octanol/air (Koa) model: 1.04E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.26E-008

Mackay model : 1.61E-007

Octanol/air (Koa) model: 8.3E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.7819 E-12 cm3/molecule-sec

Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.179 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.17E-007 (Junge-Pankow, Mackay avg)

8.3E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 244.8 L/kg (MCI method)

Log Koc: 2.389 (MCI method)

Koc : 309.4 L/kg (Kow method)

Log Koc: 2.490 (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 = 1.561 (BCF = 36.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4140 days (HL = 0.3855 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.717 (BCF = 52.11)

Log BAF Arnot-Gobas method (upper trophic) = 1.717 (BAF = 52.11)

log Kow used: 2.87 (expkow database)

Volatilization from Water:

Henry LC: 0.00429 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.225 hours

Half-Life from Model Lake : 102.2 hours (4.258 days)

Removal In Wastewater Treatment:

Total removal: 63.90 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 2.95 percent

Total to Air: 60.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.89 10.4 1000

Water 39.6 360 1000

Soil 54.1 720 1000

Sediment 0.44 3.24e+003 0

Persistence Time: 161 hr

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