CAS Number: 33156-91-1
SMILES : CCCCC1CC=CCC=C1
CHEM   : (6R)-6-butylcyclohepta-1,4-diene
MOL FOR: C11 H18 
MOL WT : 150.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  5.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  201.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.476  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  63.5  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.9182
       log Kow used: 5.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0008 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.27E-001  atm-m3/mole  (4.33E+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:  1.025E-001 atm-m3/mole  (1.039E+004 Pa-m3/mole)
      VP:   0.476 mm Hg (source: MPBPVP)
      WS:   0.918 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  1.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.888
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4904
   Biowin6 (MITI Non-Linear Model):   0.4883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0221
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7703
     BioHC Half-Life (days)     :   5.8923
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.4 Pa (0.438 mm Hg)
  Log Koa (Koawin est  ): 3.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-008 
       Octanol/air (Koa) model:  1.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-006 
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  1.52E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9600 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi):
      2.98E-006 (Junge-Pankow, Mackay avg)
      1.52E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2700  L/kg (MCI method)
      Log Koc:  3.431       (MCI method)
      Koc    :  2.831E+004  L/kg (Kow method)
      Log Koc:  4.452       (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 v3.01):
   Log BCF from regression-based method = 3.050 (BCF = 1123 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6058 days (HL = 4.035 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.155 (BCF = 1430)
   Log BAF Arnot-Gobas method (upper trophic) = 3.198 (BAF = 1578)
       log Kow used: 5.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.427 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.253  hours
    Half-Life from Model Lake :      116.5  hours   (4.852 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    51.16  percent
    Total to Air:               48.25  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.748           0.518        1000       
   Water     76.9            360          1000       
   Soil      15.8            720          1000       
   Sediment  6.59            3.24e+003    0          
     Persistence Time: 80.1 hr