CAS Num: 013744-15-5
SMILES : C=C1C2C3(C2C(C(C)C)CCC3C)CC1
CHEM   : BETA-CUBEBENE
MOL FOR: C15 H24 
MOL WT : 204.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  236.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0637  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.49  (Modified Grain method)
    Subcooled liquid VP: 0.0822 mm Hg (25 deg C, Mod-Grain method)
                       : 11 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07057
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022729 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.93E-001  atm-m3/mole  (2.97E+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:  2.427E-001 atm-m3/mole  (2.459E+004 Pa-m3/mole)
      VP:   0.0637 mm Hg (source: MPBPVP)
      WS:   0.0706 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3720
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4427
     BioHC Half-Life (days)     : 277.1422

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11 Pa (0.0822 mm Hg)
  Log Koa (Koawin est  ): 5.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-006 
       Mackay model           :  2.19E-005 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4086 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.59E-005 (Junge-Pankow, Mackay avg)
      2.21E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.969E+004  L/kg (MCI method)
      Log Koc:  4.294       (MCI method)
      Koc    :  2.088E+005  L/kg (Kow method)
      Log Koc:  5.320       (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 = 3.710 (BCF = 5129 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.3486 days (HL = 22.32 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.739 (BCF = 5480)
   Log BAF Arnot-Gobas method (upper trophic) = 4.988 (BAF = 9.734e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.49  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    65.56  percent
    Total to Air:               32.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            3.35         1000       
   Water     28.2            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  30              8.1e+003     0          
     Persistence Time: 284 hr