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CAS Number: 66612-11-1
SMILES : CLC=2C(=Nc1cc(OC)c(O)cc1NC(=O)C)C=CC(=O)C=2
CHEM :
MOL FOR: C15 H13 CL1 N2 O4
MOL WT : 320.73
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-009 (Modified Grain method)
Subcooled liquid VP: 2.07E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 734
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.081E-014 atm-m3/mole (1.095E-009 Pa-m3/mole)
VP: 1.88E-011 mm Hg (source: MPBPVP)
WS: 734 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9482
Biowin2 (Non-Linear Model) : 0.8804
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2388 (months )
Biowin4 (Primary Survey Model) : 3.5844 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3049
Biowin6 (MITI Non-Linear Model): 0.0257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3372
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): 2.76E-007 Pa (2.07E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.9
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 252.7628 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 216.8 L/kg (MCI method)
Log Koc: 2.336 (MCI method)
Koc : 107.5 L/kg (Kow method)
Log Koc: 2.032 (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 = 0.518 (BCF = 3.296 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1142 days (HL = 0.007687 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.121 (BCF = 1.32)
Log BAF Arnot-Gobas method (upper trophic) = 0.121 (BAF = 1.32)
log Kow used: 1.29 (estimated)
Volatilization from Water:
Henry LC: 1.08E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 9.701E+010 hours (4.042E+009 days)
Half-Life from Model Lake : 1.058E+012 hours (4.409E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 3.55e-005 1.01 1000
Water 12.5 1.44e+003 1000
Soil 87.4 2.88e+003 1000
Sediment 0.167 1.3e+004 0
Persistence Time: 2.53e+003 hr