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CAS Number: 145701-23-1
SMILES : n3n2c(ncc(c2nc3S(Nc1c(cccc1F)F)(=O)=O)F)OC
CHEM : FLORASULAM
MOL FOR: C12 H8 F3 N5 O3 S1
MOL WT : 359.28
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.77E-007 (Modified Grain method)
Subcooled liquid VP: 2.61E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.48E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 82.44
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3131.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Triazole Pyrimidine Sulfona
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-013 atm-m3/mole (1.43E-008 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: 2.483E-011 atm-m3/mole (2.516E-006 Pa-m3/mole)
VP: 4.33E-009 mm Hg (source: MPBPVP)
WS: 82.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -11.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.7216
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1263 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4469 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0761
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5528
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): 3.48E-005 Pa (2.61E-007 mm Hg)
Log Koa (Koawin est ): 13.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0862
Octanol/air (Koa) model: 5.74
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.757
Mackay model : 0.873
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2713 E-12 cm3/molecule-sec
Half-Life = 1.706 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.467 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.815 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 160.7 L/kg (MCI method)
Log Koc: 2.206 (MCI method)
Koc : 589.3 L/kg (Kow method)
Log Koc: 2.770 (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 = 1.073 (BCF = 11.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4177 days (HL = 0.3822 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.128 (BCF = 13.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.128 (BAF = 13.42)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.871E+009 hours (3.279E+008 days)
Half-Life from Model Lake : 8.586E+010 hours (3.578E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 2.05e-006 40.9 1000
Water 10.9 4.32e+003 1000
Soil 89 8.64e+003 1000
Sediment 0.118 3.89e+004 0
Persistence Time: 5.07e+003 hr