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CAS Number: 158099-19-5
SMILES : c1ccc(cc1)c2nc3c(n2)cc(cc3)S(=O)(=O)O(K)
CHEM :
MOL FOR: C13 H9 N2 O3 S1 K1
MOL WT : 312.39
------------------------------ 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) = -1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 766.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 337.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.5E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-016 (Modified Grain method)
Subcooled liquid VP: 2.63E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.51E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.773e+005
log Kow used: -1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9267 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles-acid
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: 6.459E-025 atm-m3/mole (6.544E-020 Pa-m3/mole)
VP: 7.5E-019 mm Hg (source: MPBPVP)
WS: 4.77E+005 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) : 0.5213
Biowin2 (Non-Linear Model) : 0.4712
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7572 (weeks )
Biowin4 (Primary Survey Model) : 3.4785 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0160
Biowin6 (MITI Non-Linear Model): 0.0229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0860
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): 3.51E-013 Pa (2.63E-015 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E+006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9617 E-12 cm3/molecule-sec
Half-Life = 0.894 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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 : 518.6 L/kg (MCI method)
Log Koc: 2.715 (MCI method)
Koc : 1.758 L/kg (Kow method)
Log Koc: 0.245 (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) = -1.7424 days (HL = 0.01809 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.924)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.924)
log Kow used: -0.16 (estimated)
Volatilization from Water:
Henry LC: 6.46E-025 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.602E+021 hours (6.676E+019 days)
Half-Life from Model Lake : 1.748E+022 hours (7.283E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.11e-008 21.5 1000
Water 16.7 360 1000
Soil 83 720 1000
Sediment 0.338 3.24e+003 0
Persistence Time: 777 hr