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CAS Number: 943832-81-3
SMILES : COc1c(ccc(c1F)c2nc(c(c(c2F)N)CL)C(=O)O)CL
CHEM :
MOL FOR: C13 H8 CL2 F2 N2 O3
MOL WT : 349.12
------------------------------ 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) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.9E-007 (Modified Grain method)
Subcooled liquid VP: 1.48E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-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): 18.56
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 645.57 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)-acid
Halopyrdines -acid
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-016 atm-m3/mole (1.73E-011 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: 5.371E-011 atm-m3/mole (5.442E-006 Pa-m3/mole)
VP: 2.17E-009 mm Hg (source: MPBPVP)
WS: 18.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -14.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4830
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8812 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9980 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1185
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5679
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): 1.97E-005 Pa (1.48E-007 mm Hg)
Log Koa (Koawin est ): 17.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.152
Octanol/air (Koa) model: 3.22E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.846
Mackay model : 0.924
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7821 E-12 cm3/molecule-sec
Half-Life = 2.828 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.937 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.885 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 675.1 L/kg (MCI method)
Log Koc: 2.829 (MCI method)
Koc : 100.9 L/kg (Kow method)
Log Koc: 2.004 (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) = -0.3424 days (HL = 0.4546 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.803 (BCF = 63.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.803 (BAF = 63.55)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 1.7E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.435E+012 hours (2.681E+011 days)
Half-Life from Model Lake : 7.02E+013 hours (2.925E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 2.92e-009 67.9 1000
Water 5.7 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 0.284 3.89e+004 0
Persistence Time: 7.06e+003 hr