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CAS Number: 1861-40-1

SMILES : CCCCN(CC)c1c(cc(cc1N(=O)(=O))C(F)(F)F)N(=O)(=O)

CHEM : Benfluralin

MOL FOR: C13 H16 F3 N3 O4

MOL WT : 335.29

------------------------------ 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) = 5.31

Log Kow (Exper. database match) = 5.29

Exper. Ref: TOMLIN,C (1997)

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

Boiling Pt (deg C): 382.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 139.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00242 (Modified Grain method)

MP (exp database): 66 deg C

BP (exp database): 370 deg C

VP (exp database): 6.53E-05 mm Hg (8.71E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.000166 mm Hg (25 deg C, exp database VP )

: 0.0221 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.2306

log Kow used: 5.29 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.1 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.054965 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.12E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.91E-04 atm-m3/mole (2.95E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.482E-005 atm-m3/mole (3.528E+000 Pa-m3/mole)

VP: 1.82E-005 mm Hg (source: MPBPVP)

WS: 0.231 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.29 (exp database)

Log Kaw used: -1.925 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.215

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.6394

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6496 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8539 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4783

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2307

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): 0.0221 Pa (0.000166 mm Hg)

Log Koa (Koawin est ): 7.215

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

Mackay model : 0.000136

Octanol/air (Koa) model: 4.03E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00487

Mackay model : 0.0107

Octanol/air (Koa) model: 0.000322

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.2703 E-12 cm3/molecule-sec

Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.763 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0078 (Junge-Pankow, Mackay avg)

0.000322 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.639E+004 L/kg (MCI method)

Log Koc: 4.215 (MCI method)

Koc : 1.675E+004 L/kg (Kow method)

Log Koc: 4.224 (Kow method)

Experimental Log Koc: 4.03 (database)

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 = 3.157 (BCF = 1437 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2319 days (HL = 0.5862 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.375 (BCF = 236.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.376 (BAF = 237.8)

log Kow used: 5.29 (expkow database)

Volatilization from Water:

Henry LC: 0.000291 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 5.553 hours

Half-Life from Model Lake : 214.1 hours (8.921 days)

Removal In Wastewater Treatment:

Total removal: 85.38 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 83.40 percent

Total to Air: 1.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.169 11.5 1000

Water 3.04 4.32e+003 1000

Soil 90.9 8.64e+003 1000

Sediment 5.86 3.89e+004 0

Persistence Time: 4.37e+003 hr

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