CAS Number: 72968-25-3
SMILES : CC(=O)C=CC=C(C)CCC1C(C(=O)CC)C=CC(C)(CCC=C(C)C)C1(C)C
CHEM   : 4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, cyclization products with 3
         ,6,10-trimethyl-3,5,9-undecatrien-2-one, by-produc
MOL FOR: C27 H42 O2 
MOL WT : 398.63
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  8.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  449.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000181 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0001525
       log Kow used: 8.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042951 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 :   2.71E-006  atm-m3/mole  (2.75E-001 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:  1.372E-004 atm-m3/mole  (1.391E+001 Pa-m3/mole)
      VP:   3.99E-008 mm Hg (source: MPBPVP)
      WS:   0.000152 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.56  (KowWin est)
  Log Kaw used:  -3.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.515
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2036
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8490  (months      )
   Biowin4 (Primary Survey Model) :   2.9213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2093
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4850
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.985 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.9027 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.995 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   136.538239 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.086 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.474 (Junge-Pankow, Mackay avg)
      0.985 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.232E+005  L/kg (MCI method)
      Log Koc:  5.349       (MCI method)
      Koc    :  1.125E+006  L/kg (Kow method)
      Log Koc:  6.051       (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 = 3.359 (BCF = 2286 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.8150 days (HL = 65.31 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.461 (BCF = 289.1)
   Log BAF Arnot-Gobas method (upper trophic) = 5.645 (BAF = 4.412e+005)
       log Kow used: 8.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      433.4  hours   (18.06 days)
    Half-Life from Model Lake :       4895  hours   (204 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00424         0.16         1000       
   Water     12              1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 1.8e+003 hr