CAS Num: 052513-03-8
SMILES : O=C(OCC(CC)C)c(cccc1)c1
CHEM   : 1-Butanol, 2-methyl-, benzoate
MOL FOR: C12 H16 O2 
MOL WT : 192.26
------------------------------ 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  258.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.92
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.08E-004  atm-m3/mole  (1.09E+001 Pa-m3/mole)
   Group Method:   8.29E-005  atm-m3/mole  (8.40E+000 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.331E-004 atm-m3/mole  (1.349E+001 Pa-m3/mole)
      VP:   0.0168 mm Hg (source: MPBPVP)
      WS:   31.9 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9583
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5740
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 6.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  2.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8868 E-12 cm3/molecule-sec
      Half-Life =     1.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.82E-005 (Junge-Pankow, Mackay avg)
      2.33E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  652.4  L/kg (MCI method)
      Log Koc:  2.815       (MCI method)
      Koc    :  826.3  L/kg (Kow method)
      Log Koc:  2.917       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.121 (BCF = 132.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9993 days (HL = 0.1002 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.601 (BCF = 39.93)
   Log BAF Arnot-Gobas method (upper trophic) = 1.601 (BAF = 39.94)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.21  hours
    Half-Life from Model Lake :      238.5  hours   (9.939 days)

 Removal In Wastewater Treatment:
    Total removal:              22.11  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.51  percent
    Total to Air:                3.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            37.3         1000       
   Water     21.6            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.531           3.24e+003    0          
     Persistence Time: 446 hr