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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