CAS Number: 22539-72-6
SMILES : OCC1=CCC(C(C)C)=CC1
CHEM   : 1,4-CYCLOHEXADIENE-1-METHANOL, 4-(1-METHYLETHYL)-
MOL FOR: C10 H16 O1 
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  3.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  242.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00522  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  0.696  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  376.4
       log Kow used: 3.28 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1602.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.64E-005  atm-m3/mole  (1.66E+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:  2.778E-006 atm-m3/mole  (2.815E-001 Pa-m3/mole)
      VP:   0.00522 mm Hg (source: MPBPVP)
      WS:   376 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.454
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4718
   Biowin6 (MITI Non-Linear Model):   0.5084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2828
 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):  0.665 Pa (0.00499 mm Hg)
  Log Koa (Koawin est  ): 6.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  6.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  5.59E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.3516 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000262 (Junge-Pankow, Mackay avg)
      5.59E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  102.7  L/kg (MCI method)
      Log Koc:  2.012       (MCI method)
      Koc    :  212.8  L/kg (Kow method)
      Log Koc:  2.328       (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 = 1.834 (BCF = 68.21 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2663 days (HL = 0.5416 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 106.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.029 (BAF = 106.9)
       log Kow used: 3.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.31  hours   (1.888 days)
    Half-Life from Model Lake :      597.7  hours   (24.91 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.72  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0324          0.261        1000       
   Water     27.7            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 422 hr