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