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CAS Number: 260980-89-0
SMILES : CC(CNC(=O)C(F)(F)F)(C(=O)Nc1cc(c(cc1)N(=O)(=O))C(F)(F)F)O
CHEM :
MOL FOR: C13 H11 F6 N3 O5
MOL WT : 403.24
------------------------------ 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) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.96E-011 (Modified Grain method)
Subcooled liquid VP: 3.9E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.2E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.24
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2863.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-013 atm-m3/mole (2.45E-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: 1.287E-014 atm-m3/mole (1.304E-009 Pa-m3/mole)
VP: 2.97E-013 mm Hg (source: MPBPVP)
WS: 12.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -11.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5539
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7920 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8662 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1755
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1878
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): 5.2E-009 Pa (3.9E-011 mm Hg)
Log Koa (Koawin est ): 13.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 577
Octanol/air (Koa) model: 5.31
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8399 E-12 cm3/molecule-sec
Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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 : 193.1 L/kg (MCI method)
Log Koc: 2.286 (MCI method)
Koc : 93.45 L/kg (Kow method)
Log Koc: 1.971 (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 = 1.203 (BCF = 15.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4465 days (HL = 0.03576 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.905 (BCF = 8.039)
Log BAF Arnot-Gobas method (upper trophic) = 0.905 (BAF = 8.039)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 2.42E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.858E+009 hours (2.024E+008 days)
Half-Life from Model Lake : 5.3E+010 hours (2.208E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 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 0.0172 16.2 1000
Water 10.1 4.32e+003 1000
Soil 89.7 8.64e+003 1000
Sediment 0.131 3.89e+004 0
Persistence Time: 5.04e+003 hr