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CAS Number: 494793-67-8
SMILES : Cc1nn(c(c1C(=O)Nc2ccccc2C(C)CC(C)C)F)C
CHEM :
MOL FOR: C18 H24 F1 N3 O1
MOL WT : 317.41
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.87E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-006 (Modified Grain method)
Subcooled liquid VP: 4.7E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.27E-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): 1.86
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.43575 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-010 atm-m3/mole (1.06E-005 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: 1.992E-009 atm-m3/mole (2.018E-004 Pa-m3/mole)
VP: 8.87E-009 mm Hg (source: MPBPVP)
WS: 1.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -8.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1059
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8869 (months )
Biowin4 (Primary Survey Model) : 3.4716 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0232
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0248
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): 6.27E-005 Pa (4.7E-007 mm Hg)
Log Koa (Koawin est ): 12.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0479
Octanol/air (Koa) model: 1.28
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.634
Mackay model : 0.793
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.9010 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.217 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.713 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3237 L/kg (MCI method)
Log Koc: 3.510 (MCI method)
Koc : 3011 L/kg (Kow method)
Log Koc: 3.479 (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 = 2.539 (BCF = 346 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0753 days (HL = 0.8407 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.489 (BCF = 308.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.489 (BAF = 308.6)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 1.05E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.934E+006 hours (4.139E+005 days)
Half-Life from Model Lake : 1.084E+008 hours (4.516E+006 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 0.00164 4.43 1000
Water 8.69 1.44e+003 1000
Soil 89.3 2.88e+003 1000
Sediment 2.02 1.3e+004 0
Persistence Time: 2.88e+003 hr