CAS Num: 000059-30-3
SMILES : NC1=NC(=O)c2nc(CNc3ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc3)cnc2N1
CHEM   : Folic acid
MOL FOR: C19 H19 N7 O6 
MOL WT : 441.41
------------------------------ 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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  846.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.23E-018  (Modified Grain method)
    MP  (exp database):  250 dec deg C
    Subcooled liquid VP: 1.73E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 2.3E-015 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.064e+004
       log Kow used: -2.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines-acid
       Amides -acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.55E-033  atm-m3/mole  (3.59E-028 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:  1.736E-024 atm-m3/mole  (1.759E-019 Pa-m3/mole)
      VP:   6.17E-020 mm Hg (source: MPBPVP)
      WS:   2.06E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -30.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3939
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5122
 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):  2.31E-015 Pa (1.73E-017 mm Hg)
  Log Koa (Koawin est  ): 28.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+009 
       Octanol/air (Koa) model:  2.62E+015 
   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 =  85.1197 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  651.3  L/kg (MCI method)
      Log Koc:  2.814       (MCI method)
      Koc    :  0.04367  L/kg (Kow method)
      Log Koc:  -1.360      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.4496 days (HL = 0.0003551 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.465E+029  hours   (1.444E+028 days)
    Half-Life from Model Lake :  3.78E+030  hours   (1.575E+029 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       2.39e-016       3.02         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 1.81e+003 hr