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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:
Dinitrobenzenes
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