CAS Number: 1689-78-7
SMILES : s(cc1)c(c1)C(C)(C)C
CHEM   : THIOPHENE, 2-(1,1-DIMETHYLETHYL)-
MOL FOR: C8 H12 S1 
MOL WT : 140.24
------------------------------ 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) =  3.72
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  180.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.949  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  126  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.3
       log Kow used: 3.72 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.92 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.56E-003  atm-m3/mole  (7.66E+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:  3.167E-003 atm-m3/mole  (3.209E+002 Pa-m3/mole)
      VP:   0.949 mm Hg (source: MPBPVP)
      WS:   55.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -0.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.230
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.3305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.3306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5204
     BioHC Half-Life (days)     :  33.1445
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  115 Pa (0.862 mm Hg)
  Log Koa (Koawin est  ): 4.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  4.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  3.33E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4977 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.52E-006 (Junge-Pankow, Mackay avg)
      3.33E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  549.3  L/kg (MCI method)
      Log Koc:  2.740       (MCI method)
      Koc    :  1691  L/kg (Kow method)
      Log Koc:  3.228       (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 = 2.123 (BCF = 132.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1264 days (HL = 1.338 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.447 (BCF = 279.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.447 (BAF = 280)
       log Kow used: 3.72 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00756 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.3  hours
    Half-Life from Model Lake :      113.5  hours   (4.728 days)
 
 Removal In Wastewater Treatment:
    Total removal:              77.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    12.79  percent
    Total to Air:               64.62  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.44            11.9         1000       
   Water     36.6            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 219 hr