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CAS Number: 76578-12-6
SMILES : n1c2ccc(CL)cc2ncc1Oc3ccc(OC(C)C(=O)O)cc3
CHEM : Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-
MOL FOR: C17 H13 CL1 N2 O4
MOL WT : 344.76
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.29E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.72E-008 (Modified Grain method)
Subcooled liquid VP: 3.92E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.23E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.79
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.3 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 139.59 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-013 atm-m3/mole (1.76E-008 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: 1.316E-011 atm-m3/mole (1.333E-006 Pa-m3/mole)
VP: 4.29E-010 mm Hg (source: MPBPVP)
WS: 14.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -11.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7375
Biowin2 (Non-Linear Model) : 0.7751
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4791 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7248 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2798
Biowin6 (MITI Non-Linear Model): 0.0481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0322
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): 5.23E-006 Pa (3.92E-008 mm Hg)
Log Koa (Koawin est ): 14.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.574
Octanol/air (Koa) model: 128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.954
Mackay model : 0.979
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5067 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.948 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.966 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1046 L/kg (MCI method)
Log Koc: 3.019 (MCI method)
Koc : 437.2 L/kg (Kow method)
Log Koc: 2.641 (Kow method)
Experimental Log Koc: 2.71 (database)
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) = -0.1032 days (HL = 0.7886 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.254 (BCF = 179.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.254 (BAF = 179.6)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 1.74E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.248E+009 hours (2.603E+008 days)
Half-Life from Model Lake : 6.816E+010 hours (2.84E+009 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 4.18e-005 7.9 1000
Water 11.8 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.684 8.1e+003 0
Persistence Time: 1.83e+003 hr