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CAS Number: 83121-18-0
SMILES : Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(CL)c(F)c(CL)c2F
CHEM : Teflubenzuron
MOL FOR: C14 H6 CL2 F4 N2 O2
MOL WT : 381.12
------------------------------ 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) = 4.64
Log Kow (Exper. database match) = 4.56
Exper. Ref: SAITO,H ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-008 (Modified Grain method)
MP (exp database): 222.5 deg C
VP (exp database): 6.00E-12 mm Hg (8.00E-010 Pa) at 20 deg C
Subcooled liquid VP: 5.39E-010 mm Hg (20 deg C, exp database VP )
: 7.18E-008 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5109
log Kow used: 4.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.019 mg/L (23 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59828 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-011 atm-m3/mole (1.22E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.58E-10 atm-m3/mole (1.60E-005 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: 9.708E-011 atm-m3/mole (9.836E-006 Pa-m3/mole)
VP: 9.89E-011 mm Hg (source: MPBPVP)
WS: 0.511 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (exp database)
Log Kaw used: -8.190 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -3.0387
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.3160 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0210 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3069
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3502
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): 7.19E-008 Pa (5.39E-010 mm Hg)
Log Koa (Koawin est ): 12.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 41.7
Octanol/air (Koa) model: 1.38
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.1940 E-12 cm3/molecule-sec
Half-Life = 1.727 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.722 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2074 L/kg (MCI method)
Log Koc: 3.317 (MCI method)
Koc : 1536 L/kg (Kow method)
Log Koc: 3.186 (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 = 2.676 (BCF = 473.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2986 days (HL = 0.5028 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.304 (BAF = 201.6)
log Kow used: 4.56 (expkow database)
Volatilization from Water:
Henry LC: 1.58E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.234E+006 hours (3.014E+005 days)
Half-Life from Model Lake : 7.892E+007 hours (3.288E+006 days)
Removal In Wastewater Treatment:
Total removal: 59.15 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 58.60 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 0.0232 41.4 1000
Water 4.63 4.32e+003 1000
Soil 94.5 8.64e+003 1000
Sediment 0.888 3.89e+004 0
Persistence Time: 7.35e+003 hr