CAS Num: 068611-23-4
SMILES : CC1(C)C(CCC(OCC#C)(OCC#C)CC)C(C)=CCC1
CHEM   : 3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, reaction product
         s with 2-propyn-1-ol
MOL FOR: C20 H30 O2 
MOL WT : 302.46
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  351.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00351  (Modified Grain method)
    Subcooled liquid VP: 0.000257 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0343 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02049
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076423 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.38E-005  atm-m3/mole  (4.44E+000 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:  5.128E-004 atm-m3/mole  (5.196E+001 Pa-m3/mole)
      VP:   2.64E-005 mm Hg (source: MPBPVP)
      WS:   0.0205 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -2.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8093
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 9.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  0.000771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  0.0581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1325 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.006001 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.372 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00505 (Junge-Pankow, Mackay avg)
      0.0581 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.909E+004  L/kg (MCI method)
      Log Koc:  4.281       (MCI method)
      Koc    :  3.003E+004  L/kg (Kow method)
      Log Koc:  4.478       (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 = 4.120 (BCF = 1.317e+004 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5234 days (HL = 3.337 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.794 (BCF = 622.7)
   Log BAF Arnot-Gobas method (upper trophic) = 3.359 (BAF = 2283)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.02  hours   (1.043 days)
    Half-Life from Model Lake :      418.8  hours   (17.45 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0152          0.486        1000       
   Water     10.2            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 1.77e+003 hr