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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