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CAS Number: 103055-07-8
SMILES : c1c(CL)c(OC(F)(F)C(F)C(F)(F)F)cc(CL)c1NC(=O)NC(=O)c2c(F)cccc2F
CHEM : Lufenuron
MOL FOR: C17 H8 CL2 F8 N2 O3
MOL WT : 511.16
------------------------------ 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) = 6.61
Log Kow (Exper. database match) = 5.12
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.31E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11E-008 (Modified Grain method)
MP (exp database): 166 deg C
Subcooled liquid VP: 2.36E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-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): 0.02575
log Kow used: 5.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.06 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); < 0.06 mg/L
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00027603 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.70E-011 atm-m3/mole (5.77E-006 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: 2.171E-009 atm-m3/mole (2.199E-004 Pa-m3/mole)
VP: 8.31E-011 mm Hg (source: MPBPVP)
WS: 0.0257 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (exp database)
Log Kaw used: -8.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.753
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.0531
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0593 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4558 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4039
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7677
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): 3.15E-007 Pa (2.36E-009 mm Hg)
Log Koa (Koawin est ): 13.753
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53
Octanol/air (Koa) model: 13.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3680 E-12 cm3/molecule-sec
Half-Life = 1.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.608E+004 L/kg (MCI method)
Log Koc: 4.416 (MCI method)
Koc : 3564 L/kg (Kow method)
Log Koc: 3.552 (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 = 3.045 (BCF = 1110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9455 days (HL = 8.821 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.424 (BCF = 2653)
Log BAF Arnot-Gobas method (upper trophic) = 3.572 (BAF = 3733)
log Kow used: 5.12 (expkow database)
Volatilization from Water:
Henry LC: 5.7E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.322E+007 hours (9.676E+005 days)
Half-Life from Model Lake : 2.533E+008 hours (1.056E+007 days)
Removal In Wastewater Treatment:
Total removal: 81.16 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.46 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 0.00753 24.8 1000
Water 3.29 4.32e+003 1000
Soil 86.5 8.64e+003 1000
Sediment 10.2 3.89e+004 0
Persistence Time: 8.75e+003 hr