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CAS Number: 951659-40-8
SMILES : c1cc(ncc1CN(CC(F)F)C2=CC(=O)OC2)CL
CHEM :
MOL FOR: C12 H11 CL1 F2 N2 O2
MOL WT : 288.68
------------------------------ 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) = -0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.21E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000428 (Modified Grain method)
Subcooled liquid VP: 3.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00438 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.961e+005
log Kow used: -0.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11947 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Halopyrdines
Vinyl/Allyl Esters
Nicotinoids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-009 atm-m3/mole (1.31E-004 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: 6.218E-012 atm-m3/mole (6.300E-007 Pa-m3/mole)
VP: 3.21E-006 mm Hg (source: MPBPVP)
WS: 1.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.15 (KowWin est)
Log Kaw used: -7.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.128
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2420
Biowin2 (Non-Linear Model) : 0.0528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0259 (months )
Biowin4 (Primary Survey Model) : 3.1881 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1133
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4551
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): 0.00437 Pa (3.28E-005 mm Hg)
Log Koa (Koawin est ): 7.128
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000686
Octanol/air (Koa) model: 3.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0242
Mackay model : 0.052
Octanol/air (Koa) model: 0.000264
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3590 E-12 cm3/molecule-sec
Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.372 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0381 (Junge-Pankow, Mackay avg)
0.000264 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1175 L/kg (MCI method)
Log Koc: 3.070 (MCI method)
Koc : 7.719 L/kg (Kow method)
Log Koc: 0.888 (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) = -3.3493 days (HL = 0.0004474 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9066)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9066)
log Kow used: -0.15 (estimated)
Volatilization from Water:
Henry LC: 1.29E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.711E+005 hours (3.213E+004 days)
Half-Life from Model Lake : 8.413E+006 hours (3.505E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00618 6.42 1000
Water 9.47 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 0.732 1.3e+004 0
Persistence Time: 2.75e+003 hr