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CAS Number: 54411-06-2

SMILES : CCCCc1ccc(s1)CC

CHEM : 2-butyl-5-ethylthiophene

MOL FOR: C10 H16 S1

MOL WT : 168.30

------------------------------ 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) = 4.87

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

Boiling Pt (deg C): 238.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0371 (Modified Grain method)

VP (Pa, 25 deg C) : 4.94 (Modified Grain method)

Subcooled liquid VP: 0.0476 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.325

log Kow used: 4.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.5578 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiophenes

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

Bond Method : 1.11E-002 atm-m3/mole (1.12E+003 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: 1.900E-003 atm-m3/mole (1.925E+002 Pa-m3/mole)

VP: 0.0371 mm Hg (source: MPBPVP)

WS: 4.33 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.87 (KowWin est)

Log Kaw used: -0.343 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.213

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8852

Biowin2 (Non-Linear Model) : 0.9738

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9759 (weeks )

Biowin4 (Primary Survey Model) : 3.7369 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2161

Biowin6 (MITI Non-Linear Model): 0.1909

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0232

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.3885

BioHC Half-Life (days) : 24.4601

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

Vapor pressure (liquid/subcooled): 6.35 Pa (0.0476 mm Hg)

Log Koa (Koawin est ): 5.213

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

Mackay model : 4.73E-007

Octanol/air (Koa) model: 4.01E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.71E-005

Mackay model : 3.78E-005

Octanol/air (Koa) model: 3.21E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.8297 E-12 cm3/molecule-sec

Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.794 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.74E-005 (Junge-Pankow, Mackay avg)

3.21E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2488 L/kg (MCI method)

Log Koc: 3.396 (MCI method)

Koc : 1.684E+004 L/kg (Kow method)

Log Koc: 4.226 (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 = 2.882 (BCF = 761.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0397 days (HL = 0.9126 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.560 (BCF = 362.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.561 (BAF = 364)

log Kow used: 4.87 (estimated)

Volatilization from Water:

Henry LC: 0.0111 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.392 hours

Half-Life from Model Lake : 124 hours (5.165 days)

Removal In Wastewater Treatment:

Total removal: 89.97 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 55.05 percent

Total to Air: 34.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.33 7.59 1000

Water 23.3 360 1000

Soil 72.5 720 1000

Sediment 1.86 3.24e+003 0

Persistence Time: 267 hr

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