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CAS Number: 581809-46-3

SMILES : O=C(c1c(nn(c1)C)C(F)F)Nc3ccc(F)cc3c2ccc(CL)c(CL)c2

CHEM : bixafen

MOL FOR: C18 H12 CL2 F3 N3 O1

MOL WT : 414.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 4.36

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 526.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 224.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.33E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.77E-009 (Modified Grain method)

Subcooled liquid VP: 5.98E-009 mm Hg (25 deg C, Mod-Grain method)

: 7.97E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.4742

log Kow used: 4.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.053762 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.84E-012 atm-m3/mole (3.89E-007 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: 4.977E-011 atm-m3/mole (5.043E-006 Pa-m3/mole)

VP: 4.33E-011 mm Hg (source: MPBPVP)

WS: 0.474 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.36 (KowWin est)

Log Kaw used: -9.804 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.164

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4143

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4095 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.1383 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2809

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2508

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): 7.97E-007 Pa (5.98E-009 mm Hg)

Log Koa (Koawin est ): 14.164

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.76

Octanol/air (Koa) model: 35.8

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.993

Mackay model : 0.997

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2838 E-12 cm3/molecule-sec

Half-Life = 0.871 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.449 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.36E+004 L/kg (MCI method)

Log Koc: 4.526 (MCI method)

Koc : 3050 L/kg (Kow method)

Log Koc: 3.484 (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 = 2.542 (BCF = 348.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8431 days (HL = 6.968 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.107 (BCF = 1281)

Log BAF Arnot-Gobas method (upper trophic) = 3.128 (BAF = 1341)

log Kow used: 4.36 (estimated)

Volatilization from Water:

Henry LC: 3.84E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.103E+008 hours (1.293E+007 days)

Half-Life from Model Lake : 3.385E+009 hours (1.411E+008 days)

Removal In Wastewater Treatment:

Total removal: 48.51 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 48.05 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 0.00122 20.9 1000

Water 3.06 4.32e+003 1000

Soil 84.7 8.64e+003 1000

Sediment 12.3 3.89e+004 0

Persistence Time: 9.21e+003 hr

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