CAS Num: 000068-19-9
SMILES : N6(C7(C(C(C6=C(C1=NC(=CC3=NC(=C(C8=NC7C(C8(CCC(=O)NCC(OP(=O)(OC2C(C(n
         4c5c(cc(c(c5)C)C)nc4)OC2CO)O)O)C)C)CC(=O)N)C)C(C3(C)C)CCC(=O)N)C(C1(C
         C(=O)N)C)CCC(=O)N)C)CCC(=O)N)(CC(=O)N)C)C)[Co]C(#N)
CHEM   : VITAMIN B12
MOL FOR: C63 H89 N14 O14 P1 Co1 
MOL WT : 1356.40
------------------------------ 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.74E-009  (Modified Grain method)
    MP  (exp database):  > 300 deg C
    Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.17E-008 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.446e-007
       log Kow used: 3.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.25e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.103 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imidazoles
       Amides 
       Vinyl/Allyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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:  6.751E-005 atm-m3/mole  (6.840E+000 Pa-m3/mole)
      VP:   2.06E-011 mm Hg (source: MPBPVP)
      WS:   5.45E-007 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -1.0768  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6737  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9537
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -6.0944
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.0676 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.037 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1E+010  L/kg (MCI method)
      Log Koc:  13.284      (MCI method)
      Koc    :  300.4  L/kg (Kow method)
      Log Koc:  2.478       (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 = 0.945 (BCF = 8.811 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -5.2667 days (HL = 5.411e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.585)
   Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.585)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       35.7  hours   (1.487 days)
    Half-Life from Model Lake :      698.3  hours   (29.09 days)

 Removal In Wastewater Treatment:
    Total removal:              17.45  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.30  percent
    Total to Air:                2.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00215         0.499        1000       
   Water     0.697           4.32e+003    1000       
   Soil      39              8.64e+003    1000       
   Sediment  60.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr