CAS Number: 525-57-5
SMILES : Oc1ccc2c3ccnc(C)c3nc2c1
CHEM   : Harmalol
MOL FOR: C12 H10 N2 O1 
MOL WT : 198.23
------------------------------ 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) =  2.27
    Log Kow (Exper. database match) =  2.19
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  392.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 2.84E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000378 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  177.8
       log Kow used: 2.19 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.936 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.30E-014  atm-m3/mole  (1.32E-009 Pa-m3/mole)
   Group Method:   9.74E-014  atm-m3/mole  (9.87E-009 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:  1.834E-010 atm-m3/mole  (1.858E-005 Pa-m3/mole)
      VP:   1.25E-007 mm Hg (source: MPBPVP)
      WS:   178 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (exp database)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8237
   Biowin2 (Non-Linear Model)     :   0.8429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.1418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  71.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.305 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.926E+004  L/kg (MCI method)
      Log Koc:  4.285       (MCI method)
      Koc    :  201  L/kg (Kow method)
      Log Koc:  2.303       (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 = 1.112 (BCF = 12.94 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5780 days (HL = 0.02643 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.75)
   Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.75)
       log Kow used: 2.19 (expkow database)
 
 Volatilization from Water:
    Henry LC:  9.74E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.463E+009  hours   (3.526E+008 days)
    Half-Life from Model Lake : 9.233E+010  hours   (3.847E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       8.75e-007       1.28         1000       
   Water     9.49            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr