CAS Num: 090530-04-4
SMILES : C12C(OC(C)C)CC(C1)C(=C)C2
CHEM   : 2-Propanol, reaction products with boron trifluoride and 5-ethylidene
         bicyclo[2.2.1]hept-2-ene
MOL FOR: C11 H18 O1 
MOL WT : 166.27
------------------------------ 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  192.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.744  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  99.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.02
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.91 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.89E-003  atm-m3/mole  (1.91E+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:  2.712E-003 atm-m3/mole  (2.748E+002 Pa-m3/mole)
      VP:   0.744 mm Hg (source: MPBPVP)
      WS:   60 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3210
   Biowin2 (Non-Linear Model)     :   0.0583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.1126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1349
 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):  90.8 Pa (0.681 mm Hg)
  Log Koa (Koawin est  ): 4.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-008 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-006 
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  9.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9262 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.92E-006 (Junge-Pankow, Mackay avg)
      9.02E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  480  L/kg (MCI method)
      Log Koc:  2.681       (MCI method)
      Koc    :  628.2  L/kg (Kow method)
      Log Koc:  2.798       (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 = 2.007 (BCF = 101.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5740 days (HL = 3.75 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.478 (BCF = 300.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.479 (BAF = 301.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.715  hours
    Half-Life from Model Lake :      126.8  hours   (5.285 days)

 Removal In Wastewater Treatment:
    Total removal:              49.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    11.33  percent
    Total to Air:               38.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.876           2.82         1000       
   Water     24.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.458           3.24e+003    0          
     Persistence Time: 273 hr