CAS Number: 54845-35-1
SMILES : s(c(c1)CCCC)c(c1)CC(C)C
CHEM   : THIOPHENE, 2-BUTYL-5-(2-METHYLPROPYL)-
MOL FOR: C12 H20 S1 
MOL WT : 196.35
------------------------------ 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) =  5.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  262.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00839  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.12  (Modified Grain method)
    Subcooled liquid VP: 0.0136 mm Hg (25 deg C, Mod-Grain method)
                       : 1.81 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5281
       log Kow used: 5.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75148 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.95E-002  atm-m3/mole  (1.98E+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:  4.105E-003 atm-m3/mole  (4.159E+002 Pa-m3/mole)
      VP:   0.00839 mm Hg (source: MPBPVP)
      WS:   0.528 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -0.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.878
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8718
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2687
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5826
     BioHC Half-Life (days)     :  38.2439
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 5.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  1.48E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5980 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.6E-005 (Junge-Pankow, Mackay avg)
      1.48E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6951  L/kg (MCI method)
      Log Koc:  3.842       (MCI method)
      Koc    :  1.038E+005  L/kg (Kow method)
      Log Koc:  5.016       (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 = 3.481 (BCF = 3029 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2215 days (HL = 1.665 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.787 (BCF = 611.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.822 (BAF = 664.3)
       log Kow used: 5.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.472  hours
    Half-Life from Model Lake :      133.6  hours   (5.565 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.19  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    78.45  percent
    Total to Air:               15.18  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            7.02         1000       
   Water     20              360          1000       
   Soil      74.2            720          1000       
   Sediment  4.09            3.24e+003    0          
     Persistence Time: 312 hr