CAS Number: 68043-00-5
SMILES : O=C1C(CC=CCC)=C(C)CC1
CHEM   : 
MOL FOR: C11 H16 O1 
MOL WT : 164.25
------------------------------ 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) =  3.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  256.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0212  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.83  (Modified Grain method)
    BP  (exp database):  258 deg C
    Subcooled liquid VP: 0.0291 mm Hg (25 deg C, Mod-Grain method)
                       : 3.89 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  60.54
       log Kow used: 3.55 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.753 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.21E-004  atm-m3/mole  (1.23E+001 Pa-m3/mole)
   Group Method:   2.18E-005  atm-m3/mole  (2.21E+000 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  7.568E-005 atm-m3/mole  (7.668E+000 Pa-m3/mole)
      VP:   0.0212 mm Hg (source: MPBPVP)
      WS:   60.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.856
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7846
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4927
   Biowin6 (MITI Non-Linear Model):   0.5113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3678
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88 Pa (0.0291 mm Hg)
  Log Koa (Koawin est  ): 5.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-007 
       Octanol/air (Koa) model:  1.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-005 
       Mackay model           :  6.19E-005 
       Octanol/air (Koa) model:  1.41E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4540 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.0540 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.059372 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    68.059372 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.450 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.404 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      4.49E-005 (Junge-Pankow, Mackay avg)
      1.41E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  295.1  L/kg (MCI method)
      Log Koc:  2.470       (MCI method)
      Koc    :  1214  L/kg (Kow method)
      Log Koc:  3.084       (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 = 2.011 (BCF = 102.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0836 days (HL = 0.8249 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.257 (BCF = 180.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.257 (BAF = 180.5)
       log Kow used: 3.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.73  hours   (1.489 days)
    Half-Life from Model Lake :      497.2  hours   (20.72 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.17  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.95  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0415          0.352        1000       
   Water     25              360          1000       
   Soil      74.6            720          1000       
   Sediment  0.321           3.24e+003    0          
     Persistence Time: 440 hr