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CAS Number: 42835-25-6
SMILES : Fc1cc2C(=O)C(C(=O)O)=CN3c2c(CCC3C)c1
CHEM : Flumequine
MOL FOR: C14 H12 F1 N1 O3
MOL WT : 261.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.70
Log Kow (Exper. database match) = 1.60
Exper. Ref: TAKACS-NOVAK,K 1995 (IN PRESS)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-005 (Modified Grain method)
Subcooled liquid VP: 7.16E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000954 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2186
log Kow used: 1.60 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 373.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-013 atm-m3/mole (2.71E-008 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: 3.853E-011 atm-m3/mole (3.904E-006 Pa-m3/mole)
VP: 2.45E-007 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (exp database)
Log Kaw used: -10.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2579
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2274 (months )
Biowin4 (Primary Survey Model) : 3.4911 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1659
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9902
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): 0.000955 Pa (7.16E-006 mm Hg)
Log Koa (Koawin est ): 12.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00314
Octanol/air (Koa) model: 0.895
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.102
Mackay model : 0.201
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1662 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.870 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.151 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.23 L/kg (MCI method)
Log Koc: 1.582 (MCI method)
Koc : 14.83 L/kg (Kow method)
Log Koc: 1.171 (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) = -1.1252 days (HL = 0.07496 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.579 (BCF = 3.797)
Log BAF Arnot-Gobas method (upper trophic) = 0.579 (BAF = 3.797)
log Kow used: 1.60 (expkow database)
Volatilization from Water:
Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.544E+009 hours (1.477E+008 days)
Half-Life from Model Lake : 3.867E+010 hours (1.611E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 2.23e-006 7.38 1000
Water 23.8 1.44e+003 1000
Soil 76.1 2.88e+003 1000
Sediment 0.0908 1.3e+004 0
Persistence Time: 1.87e+003 hr