SMILES : O=C(OCCC(C)C)c(c(O)ccc1)c1
CHEM   : Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
CAS NUM: 000087-20-7
MOL FOR: C12 H16 O3 
MOL WT : 208.26
------------------------------ EPI SUMMARY (v3.20) --------------------------
 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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000651  (Modified Grain method)
    BP  (exp database):  278 deg C
    Subcooled liquid VP: 0.0023 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.89
       log Kow used: 4.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  145 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.335 mg/L
    Wat Sol (Exper. database match) =  145.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.149E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5824
   Biowin6 (MITI Non-Linear Model):   0.6741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4339
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.307 Pa (0.0023 mm Hg)
  Log Koa (Koawin est  ): 7.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8855 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.761 (BCF = 576.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       94.1  hours   (3.921 days)
    Half-Life from Model Lake :      790.8  hours   (32.95 days)

 Removal In Wastewater Treatment:
    Total removal:              55.71  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.87  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            15.2         1000       
   Water     21.4            360          1000       
   Soil      69.4            720          1000       
   Sediment  8               3.24e+003    0          
     Persistence Time: 500 hr