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CAS Number: 158062-67-0
SMILES : c1cncc(c1C(F)(F)F)C(=O)NCC(#N)
CHEM :
MOL FOR: C9 H6 F3 N3 O1
MOL WT : 229.16
------------------------------ 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) = 0.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000299 (Modified Grain method)
Subcooled liquid VP: 3.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00499 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6222
log Kow used: 0.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4054e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-014 atm-m3/mole (2.32E-009 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: 1.086E-010 atm-m3/mole (1.100E-005 Pa-m3/mole)
VP: 2.24E-006 mm Hg (source: MPBPVP)
WS: 6.22E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.50 (KowWin est)
Log Kaw used: -12.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4806
Biowin2 (Non-Linear Model) : 0.4458
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8290 (months )
Biowin4 (Primary Survey Model) : 3.3642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3214
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6490
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): 0.00499 Pa (3.74E-005 mm Hg)
Log Koa (Koawin est ): 12.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000602
Octanol/air (Koa) model: 0.83
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0213
Mackay model : 0.0459
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7786 E-12 cm3/molecule-sec
Half-Life = 13.737 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0336 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.88 L/kg (MCI method)
Log Koc: 1.698 (MCI method)
Koc : 33.05 L/kg (Kow method)
Log Koc: 1.519 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8507 days (HL = 0.0141 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.006 (BCF = 1.013)
Log BAF Arnot-Gobas method (upper trophic) = 0.006 (BAF = 1.013)
log Kow used: 0.50 (estimated)
Volatilization from Water:
Henry LC: 2.29E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.87E+010 hours (1.613E+009 days)
Half-Life from Model Lake : 4.222E+011 hours (1.759E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.62e-007 330 1000
Water 21.4 1.44e+003 1000
Soil 78.5 2.88e+003 1000
Sediment 0.0939 1.3e+004 0
Persistence Time: 1.98e+003 hr