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CAS Number: 158099-19-5

SMILES : c1ccc(cc1)c2nc3c(n2)cc(cc3)S(=O)(=O)O(K)


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:


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

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