CAS Number: 553-12-8
SMILES : O=C(O)CCc(c(nc1cc(Nc(c2C=C)cc(nc(c3C=C)cc(Nc4c5CCC(=O)O)c5C)c3C)c2C)c
         4)c1C
CHEM   : Protoporphyrin IX
MOL FOR: C34 H36 N4 O4 
MOL WT : 564.69
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  7.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  838.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.67E-019  (Modified Grain method)
    Subcooled liquid VP: 2.95E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 3.93E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.366e-005
       log Kow used: 7.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  169 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1179e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.25E-028  atm-m3/mole  (4.30E-023 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:  1.806E-016 atm-m3/mole  (1.830E-011 Pa-m3/mole)
      VP:   5.75E-021 mm Hg (source: MPBPVP)
      WS:   2.37E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -25.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.190
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3753
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.3133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6976
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6186
 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):  3.93E-015 Pa (2.95E-017 mm Hg)
  Log Koa (Koawin est  ): 33.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+008 
       Octanol/air (Koa) model:  3.8E+020 
   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 = 258.2049 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.826 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.309E+008  L/kg (MCI method)
      Log Koc:  8.363       (MCI method)
      Koc    :  1.668E+004  L/kg (Kow method)
      Log Koc:  4.222       (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8482 days (HL = 0.1418 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.772)
   Log BAF Arnot-Gobas method (upper trophic) = 0.997 (BAF = 9.932)
       log Kow used: 7.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.25E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+024  hours   (1.364E+023 days)
    Half-Life from Model Lake : 3.571E+025  hours   (1.488E+024 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       8.8e-011        0.863        1000       
   Water     1.08            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 6.32e+003 hr