CAS Number: 582-33-2
SMILES : O=C(OCC)c(cccc1N)c1
CHEM   : Benzoic acid, 3-amino-, ethyl ester
MOL FOR: C9 H11 N1 O2 
MOL WT : 165.19
------------------------------ 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) =  1.80
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0194  (Modified Grain method)
    MP  (exp database):  149.5 deg C
    BP  (exp database):  294 deg C
    Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
                       : 0.358 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1889
       log Kow used: 1.80 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1811.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Anilines (Unhindered)
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.63E-008  atm-m3/mole  (1.65E-003 Pa-m3/mole)
   Group Method:   9.96E-009  atm-m3/mole  (1.01E-003 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:  1.668E-008 atm-m3/mole  (1.691E-003 Pa-m3/mole)
      VP:   0.000145 mm Hg (source: MPBPVP)
      WS:   1.89E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.976
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.9446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4894
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 7.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.00185 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9904 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000487 (Junge-Pankow, Mackay avg)
      0.00185 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  58.98  L/kg (MCI method)
      Log Koc:  1.771       (MCI method)
      Koc    :  68.16  L/kg (Kow method)
      Log Koc:  1.834       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.853 (BCF = 7.129 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5506 days (HL = 0.02814 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.561 (BCF = 3.638)
   Log BAF Arnot-Gobas method (upper trophic) = 0.561 (BAF = 3.638)
       log Kow used: 1.80 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.555E+004  hours   (3148 days)
    Half-Life from Model Lake : 8.243E+005  hours   (3.435E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           9.88         1000       
   Water     22.6            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 654 hr