CAS Number: 64-73-3
SMILES : c12C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(CL)(H)(C)C)C4CC3C(O)c1cccc
         2
CHEM   : Demeclocycline HCl
MOL FOR: C21 H23 CL1 N2 O7 
MOL WT : 450.88
------------------------------ EPI SUMMARY (v4.10) --------------------------
    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) =  -3.60
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  877.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.09E-025  (Modified Grain method)
    MP  (exp database):  243-247 de deg C
    Subcooled liquid VP: 1.57E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 2.09E-022 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.493e+004
       log Kow used: -3.60 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.29 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Acrylamides
       Vinyl/Allyl Alcohols
       Amides 
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.69E-030  atm-m3/mole  (1.71E-025 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:  4.764E-032 atm-m3/mole  (4.827E-027 Pa-m3/mole)
      VP:   6.82E-027 mm Hg (source: MPBPVP)
      WS:   8.49E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.60  (KowWin est)
  Log Kaw used:  -28.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.561
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0490
   Biowin2 (Non-Linear Model)     :   0.5054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3557
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3987
 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):  2.09E-022 Pa (1.57E-024 mm Hg)
  Log Koa (Koawin est  ): 24.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+016 
       Octanol/air (Koa) model:  8.93E+011 
   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 = 128.7946 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  32.34  L/kg (MCI method)
      Log Koc:  1.510       (MCI method)
      Koc    :  0.0271  L/kg (Kow method)
      Log Koc:  -1.567      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.3729 days (HL = 4.237e-005 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: -3.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.69E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.356E+026  hours   (3.065E+025 days)
    Half-Life from Model Lake : 8.025E+027  hours   (3.344E+026 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       1.36e-006       1.71         1000       
   Water     25              900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.37e+003 hr