CAS Number: 989-38-8
SMILES : O=C(OCC)c(ccc1)c(c1)C(c(cc(c2N(H)(H)(CL)CC)C)c(c2)O3)=C(C=C(C4=NCC)C)
         C3=C4
CHEM   : 2-[6-(Ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoic
          acid, Ethyl ester, Monohydrochloride
MOL FOR: C28 H31 CL1 N2 O3 
MOL WT : 479.02
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  4.02
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  704.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 1.68E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.3619
       log Kow used: 4.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L ( deg C)
        Exper. Ref:  GREEN,FJ (1990)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9188e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Schiff Bases
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.56E-018  atm-m3/mole  (2.59E-013 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:  1.472E-016 atm-m3/mole  (1.491E-011 Pa-m3/mole)
      VP:   8.45E-017 mm Hg (source: MPBPVP)
      WS:   0.362 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -15.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.000
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1478  (months      )
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5835
 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):  1.68E-011 Pa (1.26E-013 mm Hg)
  Log Koa (Koawin est  ): 20.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+005 
       Octanol/air (Koa) model:  2.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.5572 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.881 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   759.034973 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.174 Min
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.701E+006  L/kg (MCI method)
      Log Koc:  6.431       (MCI method)
      Koc    :  1246  L/kg (Kow method)
      Log Koc:  3.096       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2212 days (HL = 1.664 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.629 (BCF = 426)
   Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 426.6)
       log Kow used: 4.02 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+014  hours   (2.086E+013 days)
    Half-Life from Model Lake : 5.461E+015  hours   (2.275E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       7.64e-005       0.0348       1000       
   Water     1.36            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.7e+003 hr