CAS Number: 21195-59-5
SMILES : CC1=CCC(C=C1)C(=C)C
CHEM   : 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
MOL FOR: C10 H14 
MOL WT : 134.22
------------------------------ 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) =  4.61
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  170.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  273  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.955
       log Kow used: 4.61 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.433 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.72E-001  atm-m3/mole  (2.76E+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:  1.225E-001 atm-m3/mole  (1.241E+004 Pa-m3/mole)
      VP:   2.05 mm Hg (source: MPBPVP)
      WS:   2.96 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  1.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.564
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3768
   Biowin6 (MITI Non-Linear Model):   0.2572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2288
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3788
     BioHC Half-Life (days)     :   2.3922
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  249 Pa (1.87 mm Hg)
  Log Koa (Koawin est  ): 3.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  8.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-007 
       Mackay model           :  9.63E-007 
       Octanol/air (Koa) model:  7.2E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2070 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.199997 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.307 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.99E-007 (Junge-Pankow, Mackay avg)
      7.2E-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    :  1.001E+004  L/kg (Kow method)
      Log Koc:  4.001       (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 = 2.710 (BCF = 513.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6297 days (HL = 4.262 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.089 (BCF = 1227)
   Log BAF Arnot-Gobas method (upper trophic) = 3.104 (BAF = 1270)
       log Kow used: 4.61 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.272 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.185  hours
    Half-Life from Model Lake :      110.1  hours   (4.586 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.32  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    37.47  percent
    Total to Air:               61.74  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           0.216        1000       
   Water     84.5            360          1000       
   Soil      11.8            720          1000       
   Sediment  3.29            3.24e+003    0          
     Persistence Time: 72.7 hr