CAS Number: 3581-70-2
SMILES : c(ccc1C(=O)OCC(C)(C)C)cc1
CHEM   : 1-PROPANOL, 2,2-DIMETHYL-, BENZOATE
MOL FOR: C12 H16 O2 
MOL WT : 192.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  3.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  252.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.97  (Modified Grain method)
    Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)
                       : 3.17 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  34.37
       log Kow used: 3.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.343 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    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:  1.641E-004 atm-m3/mole  (1.663E+001 Pa-m3/mole)
      VP:   0.0223 mm Hg (source: MPBPVP)
      WS:   34.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.035
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6433
   Biowin6 (MITI Non-Linear Model):   0.7128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2020
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  2.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  2.13E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9703 E-12 cm3/molecule-sec
      Half-Life =     3.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.49E-005 (Junge-Pankow, Mackay avg)
      2.13E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  484.8  L/kg (MCI method)
      Log Koc:  2.686       (MCI method)
      Koc    :  785.3  L/kg (Kow method)
      Log Koc:  2.895       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.096 (BCF = 124.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8971 days (HL = 0.1267 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 48.93)
   Log BAF Arnot-Gobas method (upper trophic) = 1.690 (BAF = 48.93)
       log Kow used: 3.68 (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:              20.92  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.27  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            86.4         1000       
   Water     15.9            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 940 hr