CAS Number: 24063-71-6
SMILES : CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O
CHEM   : Isocurcumenol
MOL FOR: C15 H22 O2 
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  3.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  309.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00205  (Modified Grain method)
    Subcooled liquid VP: 7.11E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00948 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.64
       log Kow used: 3.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.926 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.16E-007  atm-m3/mole  (1.17E-002 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:  8.479E-008 atm-m3/mole  (8.591E-003 Pa-m3/mole)
      VP:   1.53E-005 mm Hg (source: MPBPVP)
      WS:   55.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.104
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0792
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8765
 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):  0.00948 Pa (7.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.000312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0243 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8393 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.259373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.501 Min
   Fraction sorbed to airborne particulates (phi):
      0.018 (Junge-Pankow, Mackay avg)
      0.0243 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  333.4  L/kg (MCI method)
      Log Koc:  2.523       (MCI method)
      Koc    :  326.5  L/kg (Kow method)
      Log Koc:  2.514       (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 = 2.158 (BCF = 143.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3932 days (HL = 2.473 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.592 (BCF = 391.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.593 (BAF = 392)
       log Kow used: 3.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7728  hours   (322 days)
    Half-Life from Model Lake : 8.443E+004  hours   (3518 days)
 
 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.013           0.401        1000       
   Water     16.9            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.343           1.3e+004     0          
     Persistence Time: 1.48e+003 hr