CAS Number: 24048-40-6
SMILES : CC1=CCC2(CC=CC(C23C1C3)(C)C)C
CHEM   : thujopsadiene
MOL FOR: C15 H22 
MOL WT : 202.34
------------------------------ 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) =  5.91
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  243.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0358  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.77  (Modified Grain method)
    Subcooled liquid VP: 0.0603 mm Hg (25 deg C, Mod-Grain method)
                       : 8.04 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1118
       log Kow used: 5.91 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36202 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.04E-001  atm-m3/mole  (3.08E+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:  8.525E-002 atm-m3/mole  (8.638E+003 Pa-m3/mole)
      VP:   0.0358 mm Hg (source: MPBPVP)
      WS:   0.112 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  1.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.816
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0994
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1157  (months      )
   Biowin4 (Primary Survey Model) :   3.0955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.2018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0261
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.0089
     BioHC Half-Life (days)     : 10207.4932
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.04 Pa (0.0603 mm Hg)
  Log Koa (Koawin est  ): 4.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-007 
       Octanol/air (Koa) model:  1.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  1.29E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3224 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi):
      2.17E-005 (Junge-Pankow, Mackay avg)
      1.29E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.631E+004  L/kg (MCI method)
      Log Koc:  4.212       (MCI method)
      Koc    :  1.346E+005  L/kg (Kow method)
      Log Koc:  5.129       (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 = 3.564 (BCF = 3662 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0899 days (HL = 12.3 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.565 (BCF = 3677)
   Log BAF Arnot-Gobas method (upper trophic) = 4.283 (BAF = 1.918e+004)
       log Kow used: 5.91 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.304 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.454  hours
    Half-Life from Model Lake :      135.1  hours   (5.631 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    62.45  percent
    Total to Air:               36.21  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           0.46         1000       
   Water     29.8            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 286 hr