CAS Number: 2243-33-6
SMILES : CC1=CCC(C=C1)C(C)C
CHEM   : (5S)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
MOL FOR: C10 H16 
MOL WT : 136.24
------------------------------ 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) =  4.62
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  165.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  255  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  172 deg C
    VP  (exp database):  1.40E+00 mm Hg (1.87E+002 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.862
       log Kow used: 4.62 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.447 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.09E-001  atm-m3/mole  (3.13E+004 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:  1.196E-001 atm-m3/mole  (1.212E+004 Pa-m3/mole)
      VP:   1.91 mm Hg (source: MPBPVP)
      WS:   2.86 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  1.102  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.518
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.2216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1304
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5862
     BioHC Half-Life (days)     :   3.8563
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 3.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  8.09E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  6.47E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9406 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      9.33E-007 (Junge-Pankow, Mackay avg)
      6.47E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1120  L/kg (MCI method)
      Log Koc:  3.049       (MCI method)
      Koc    :  1.022E+004  L/kg (Kow method)
      Log Koc:  4.009       (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 = 2.715 (BCF = 518.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4827 days (HL = 3.039 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.985 (BCF = 966.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.994 (BAF = 985.2)
       log Kow used: 4.62 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.309 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.40  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    37.75  percent
    Total to Air:               61.54  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0365          0.0223       1000       
   Water     85.9            360          1000       
   Soil      10.7            720          1000       
   Sediment  3.34            3.24e+003    0          
     Persistence Time: 71.6 hr