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CAS Number: 890304-51-5
SMILES : CCCC1=C(C(=NO)CC1)c2cc(c(cc2)F)F
CHEM :
MOL FOR: C14 H15 F2 N1 O1
MOL WT : 251.28
------------------------------ 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) = 4.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 347.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.57E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000128 (Modified Grain method)
Subcooled liquid VP: 6.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000808 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.518
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.65313 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.98E-007 atm-m3/mole (9.10E-002 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: 2.084E-007 atm-m3/mole (2.112E-002 Pa-m3/mole)
VP: 9.57E-007 mm Hg (source: MPBPVP)
WS: 1.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -4.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9921
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8300 (months )
Biowin4 (Primary Survey Model) : 3.5121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1627
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2822
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): 0.000808 Pa (6.06E-006 mm Hg)
Log Koa (Koawin est ): 9.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00371
Octanol/air (Koa) model: 0.000531
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.118
Mackay model : 0.229
Octanol/air (Koa) model: 0.0407
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.8796 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.117 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.174 (Junge-Pankow, Mackay avg)
0.0407 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.314E+005 L/kg (MCI method)
Log Koc: 5.119 (MCI method)
Koc : 1.788E+004 L/kg (Kow method)
Log Koc: 4.252 (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 = 2.901 (BCF = 795.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7341 days (HL = 5.421 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.230 (BCF = 1697)
Log BAF Arnot-Gobas method (upper trophic) = 3.273 (BAF = 1876)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 8.98E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1035 hours (43.13 days)
Half-Life from Model Lake : 1.143E+004 hours (476.1 days)
Removal In Wastewater Treatment:
Total removal: 74.29 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.62 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00448 0.272 1000
Water 5.37 1.44e+003 1000
Soil 47.6 2.88e+003 1000
Sediment 47 1.3e+004 0
Persistence Time: 2.91e+003 hr