CAS Num: 000120-72-9
SMILES : c1ccc2ccnc2c1
CHEM   : 1H-Indole
MOL FOR: C8 H7 N1 
MOL WT : 117.15
------------------------------ 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) =  2.05
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  250.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.61  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    BP  (exp database):  254 deg C
    VP  (exp database):  1.22E-02 mm Hg (1.63E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0228 mm Hg (25 deg C, exp database VP )
                       : 3.04 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1529
       log Kow used: 2.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3560 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.53 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Pyrazoles/Pyrroles 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.86E-007  atm-m3/mole  (8.98E-002 Pa-m3/mole)
   Group Method:   1.99E-006  atm-m3/mole  (2.01E-001 Pa-m3/mole)
   Exper Database: 5.28E-07  atm-m3/mole  (5.35E-002 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:  1.220E-006 atm-m3/mole  (1.236E-001 Pa-m3/mole)
      VP:   0.0121 mm Hg (source: MPBPVP)
      WS:   1.53E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (exp database)
  Log Kaw used:  -4.666  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.4662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  3.04 Pa (0.0228 mm Hg)
  Log Koa (Koawin est  ): 6.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-007 
       Octanol/air (Koa) model:  1.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-005 
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0000 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.73E-005 (Junge-Pankow, Mackay avg)
      0.000126 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  847.4  L/kg (MCI method)
      Log Koc:  2.928       (MCI method)
      Koc    :  71.93  L/kg (Kow method)
      Log Koc:  1.857       (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 v3.00):
   Log BCF from regression-based method = 1.079 (BCF = 11.99 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1594 days (HL = 0.6929 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)
   Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)
       log Kow used: 2.14 (expkow database)

 Volatilization from Water:
    Henry LC:  5.28E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1201  hours   (50.05 days)
    Half-Life from Model Lake :  1.32E+004  hours   (549.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            1.29         1000       
   Water     24.8            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.761           3.24e+003    0          
     Persistence Time: 463 hr