CAS Number: 948-65-2
SMILES : c1ccc2cc(c3ccccc3)nc2c1
CHEM   : 1H-Indole, 2-phenyl-
MOL FOR: C14 H11 N1 
MOL WT : 193.25
------------------------------ 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) =  3.82
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  367.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000124  (Modified Grain method)
    MP  (exp database):  190.5 deg C
    Subcooled liquid VP: 5.05E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00673 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  25.94
       log Kow used: 3.82 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4945 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.80E-008  atm-m3/mole  (6.89E-003 Pa-m3/mole)
   Group Method:   1.58E-007  atm-m3/mole  (1.60E-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:  9.116E-009 atm-m3/mole  (9.237E-004 Pa-m3/mole)
      VP:   9.3E-007 mm Hg (source: MPBPVP)
      WS:   25.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -5.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.376
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2194
   Biowin6 (MITI Non-Linear Model):   0.1357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.000583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.0446 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0251 (Junge-Pankow, Mackay avg)
      0.0446 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.982E+004  L/kg (MCI method)
      Log Koc:  4.474       (MCI method)
      Koc    :  2065  L/kg (Kow method)
      Log Koc:  3.315       (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 = 2.187 (BCF = 153.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1961 days (HL = 1.571 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.529 (BCF = 338.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.530 (BAF = 338.6)
       log Kow used: 3.82 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5153  hours   (214.7 days)
    Half-Life from Model Lake : 5.633E+004  hours   (2347 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           1.26         1000       
   Water     19.3            360          1000       
   Soil      64.2            720          1000       
   Sediment  16.4            3.24e+003    0          
     Persistence Time: 555 hr