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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