CAS Num: 052210-18-1
SMILES : O=C(OC(C=CC(C(=CCC1)C)C1(C)C)C)C
CHEM   : 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
MOL FOR: C15 H24 O2 
MOL WT : 236.36
------------------------------ 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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  287.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00223  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.297  (Modified Grain method)
    Subcooled liquid VP: 0.00387 mm Hg (25 deg C, Mod-Grain method)
                       : 0.516 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5409
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8819 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.12E-003  atm-m3/mole  (2.14E+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:  1.282E-003 atm-m3/mole  (1.299E+002 Pa-m3/mole)
      VP:   0.00223 mm Hg (source: MPBPVP)
      WS:   0.541 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -1.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.8817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4422
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3112
 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):  0.516 Pa (0.00387 mm Hg)
  Log Koa (Koawin est  ): 6.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  9.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00021 
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  7.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0321 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.6321 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000337 (Junge-Pankow, Mackay avg)
      7.5E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2413  L/kg (MCI method)
      Log Koc:  3.383       (MCI method)
      Koc    :  8181  L/kg (Kow method)
      Log Koc:  3.913       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.020E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.937  days   
  Kb Half-Life at pH 7:       2.435  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.310 (BCF = 2044 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0310 days (HL = 1.074 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.622 (BCF = 418.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 427)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00212 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.993  hours
    Half-Life from Model Lake :      150.7  hours   (6.277 days)

 Removal In Wastewater Treatment:
    Total removal:              89.65  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    84.60  percent
    Total to Air:                4.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0467          0.38         1000       
   Water     11.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 715 hr