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CAS Number: 335104-84-2
SMILES : CS(c1c(COCC(F)(F)F)c(CL)c(C(=O)(C2C(=O)CCCC2(=O)))cc1)(=O)=O
CHEM : Tembotrione
MOL FOR: C17 H16 CL1 F3 O6 S1
MOL WT : 440.82
------------------------------ 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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-008 (Modified Grain method)
Subcooled liquid VP: 1.35E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.8E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.654
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8933.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Ethers
Benzoylcyclohexanedione
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.02E-017 atm-m3/mole (6.10E-012 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: 1.458E-011 atm-m3/mole (1.477E-006 Pa-m3/mole)
VP: 1.17E-010 mm Hg (source: MPBPVP)
WS: 4.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -14.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.609
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4920
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4293 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6956 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1041
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5715
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): 1.8E-006 Pa (1.35E-008 mm Hg)
Log Koa (Koawin est ): 17.609
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67
Octanol/air (Koa) model: 9.98E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6758 E-12 cm3/molecule-sec
Half-Life = 1.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.794 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.385E+004 L/kg (MCI method)
Log Koc: 4.141 (MCI method)
Koc : 2616 L/kg (Kow method)
Log Koc: 3.418 (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 = 1.062 (BCF = 11.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9520 days (HL = 0.1117 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.502 (BCF = 31.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.502 (BAF = 31.8)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 6.02E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.042E+013 hours (8.508E+011 days)
Half-Life from Model Lake : 2.228E+014 hours (9.282E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 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 9.08e-009 29.6 1000
Water 3.54 4.32e+003 1000
Soil 90.7 8.64e+003 1000
Sediment 5.79 3.89e+004 0
Persistence Time: 8.62e+003 hr