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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

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