CAS Number: 13927-47-4
SMILES : O=C(C=CC=C(C)CCC=C(C)C)C
CHEM   : 3,5,9-UNDECATRIEN-2-ONE, 6,10-DIMETHYL-, (E,Z)-
MOL FOR: C13 H20 O1 
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  4.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  266.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0192  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  144 @ 12 mm Hg deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.854
       log Kow used: 4.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.497 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.47E-004  atm-m3/mole  (3.52E+001 Pa-m3/mole)
   Group Method:   1.34E-005  atm-m3/mole  (1.36E+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:  6.186E-004 atm-m3/mole  (6.267E+001 Pa-m3/mole)
      VP:   0.0192 mm Hg (source: MPBPVP)
      WS:   7.85 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -1.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.4564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.2420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  3.72E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.7076 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.539 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   135.400757 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.188 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.7E-005 (Junge-Pankow, Mackay avg)
      3.72E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  740.5  L/kg (MCI method)
      Log Koc:  2.870       (MCI method)
      Koc    :  3724  L/kg (Kow method)
      Log Koc:  3.571       (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 = 2.591 (BCF = 390.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5761 days (HL = 3.768 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.998 (BCF = 996.2)
   Log BAF Arnot-Gobas method (upper trophic) = 3.006 (BAF = 1015)
       log Kow used: 4.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         62  hours   (2.584 days)
    Half-Life from Model Lake :      792.7  hours   (33.03 days)
 
 Removal In Wastewater Treatment:
    Total removal:              52.53  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.70  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          0.168        1000       
   Water     24.4            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.665           3.24e+003    0          
     Persistence Time: 453 hr