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CAS Number: 59-40-5
SMILES : O=S(=O)(Nc(nc(c(n1)ccc2)c2)c1)c(ccc(N)c3)c3
CHEM : Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-
MOL FOR: C14 H12 N4 O2 S1
MOL WT : 300.34
------------------------------ 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) = 0.84
Log Kow (Exper. database match) = 1.68
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-008 (Modified Grain method)
MP (exp database): 247.5 deg C
Subcooled liquid VP: 2.93E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.9E-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): 449.2
log Kow used: 1.68 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.5 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 304.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E-015 atm-m3/mole (4.41E-010 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: 9.853E-014 atm-m3/mole (9.984E-009 Pa-m3/mole)
VP: 1.12E-010 mm Hg (source: MPBPVP)
WS: 449 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.68 (exp database)
Log Kaw used: -12.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3708
Biowin2 (Non-Linear Model) : 0.0406
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4005 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3060 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2651
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3006
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): 3.91E-006 Pa (2.93E-008 mm Hg)
Log Koa (Koawin est ): 14.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.768
Octanol/air (Koa) model: 66.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.965
Mackay model : 0.984
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.7697 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.922 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.975 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2622 L/kg (MCI method)
Log Koc: 3.419 (MCI method)
Koc : 247 L/kg (Kow method)
Log Koc: 2.393 (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 = 0.775 (BCF = 5.963 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2659 days (HL = 0.05421 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.595 (BCF = 3.937)
Log BAF Arnot-Gobas method (upper trophic) = 0.595 (BAF = 3.937)
log Kow used: 1.68 (expkow database)
Volatilization from Water:
Henry LC: 4.35E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.333E+011 hours (9.719E+009 days)
Half-Life from Model Lake : 2.545E+012 hours (1.06E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 3.64e-006 3.84 1000
Water 11.2 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.67 8.1e+003 0
Persistence Time: 1.87e+003 hr