CAS Number: 153-94-6
SMILES : O=C(O)C(N)Cc(c(c(n1)ccc2)c2)c1
CHEM   : D-Tryptopha
MOL FOR: C11 H12 N2 O2 
MOL WT : 204.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  -1.22
    Log Kow (Exper. database match) =  -1.05
       Exper. Ref:  HANSCH,C ET AL. (1995)
    Log Kow (Exper. database match) =  -1.06
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  432.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.59E-007  (Modified Grain method)
    MP  (exp database):  282-85 dec deg C
    Subcooled liquid VP: 1.35E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00018 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2848
       log Kow used: -1.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.34e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1046.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines-acid
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.98E-014  atm-m3/mole  (2.01E-009 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:  1.830E-013 atm-m3/mole  (1.855E-008 Pa-m3/mole)
      VP:   1.94E-009 mm Hg (source: MPBPVP)
      WS:   2.85E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (exp database)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.032
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9315
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2537
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4354
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.679 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3126 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.474 (Junge-Pankow, Mackay avg)
      0.679 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  320.6  L/kg (MCI method)
      Log Koc:  2.506       (MCI method)
      Koc    :  0.3529  L/kg (Kow method)
      Log Koc:  -0.452      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 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) = -1.1952 days (HL = 0.0638 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8997)
   Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8997)
       log Kow used: -1.06 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.226E+010  hours   (1.761E+009 days)
    Half-Life from Model Lake :  4.61E+011  hours   (1.921E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.5e-007        1.07         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 771 hr