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CAS Number: 64628-44-0
SMILES : CLc1ccccc1C(=O)NC(=O)Nc2ccc(OC(F)(F)F)cc2
CHEM : Triflumuron
MOL FOR: C15 H10 CL1 F3 N2 O3
MOL WT : 358.71
------------------------------ 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) = 4.24
Log Kow (Exper. database match) = 4.91
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8E-008 (Modified Grain method)
MP (exp database): 195 deg C
VP (exp database): 3.00E-10 mm Hg (4.00E-008 Pa) at 20 deg C
Subcooled liquid VP: 1.44E-008 mm Hg (20 deg C, exp database VP )
: 1.92E-006 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3517
log Kow used: 4.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.025 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1431 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Halo Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.07E-012 atm-m3/mole (4.12E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.66E-09 atm-m3/mole (5.73E-004 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: 1.812E-010 atm-m3/mole (1.836E-005 Pa-m3/mole)
VP: 1.35E-010 mm Hg (source: MPBPVP)
WS: 0.352 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (exp database)
Log Kaw used: -6.636 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0058
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6288 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9676 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0357
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1516
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): 1.92E-006 Pa (1.44E-008 mm Hg)
Log Koa (Koawin est ): 11.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56
Octanol/air (Koa) model: 0.0863
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.873
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.1498 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.364 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
0.873 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 447.4 L/kg (MCI method)
Log Koc: 2.651 (MCI method)
Koc : 2728 L/kg (Kow method)
Log Koc: 3.436 (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 = 2.907 (BCF = 806.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0207 days (HL = 1.049 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.618 (BCF = 414.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.620 (BAF = 416.5)
log Kow used: 4.91 (expkow database)
Volatilization from Water:
Henry LC: 5.66E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.959E+005 hours (8163 days)
Half-Life from Model Lake : 2.137E+006 hours (8.906E+004 days)
Removal In Wastewater Treatment:
Total removal: 74.65 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 73.99 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 0.0525 6.73 1000
Water 8.61 4.32e+003 1000
Soil 91.1 8.64e+003 1000
Sediment 0.266 3.89e+004 0
Persistence Time: 4.3e+003 hr