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CAS Num: 000860-22-0

SMILES : [Na]OS(=O)(=O)c4ccc3NC(=C2Nc1ccc(cc1C2(=O))S(O[Na])(=O)=O)C(=O)c3c4

CHEM : 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-yl

idene)-2,3-dihydro-3-oxo-, disodium salt

MOL FOR: C16 H8 N2 O8 S2 Na2

MOL WT : 466.35

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -3.57

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 883.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.16E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 4.21E-020 (Modified Grain method)

Subcooled liquid VP: 1.62E-018 mm Hg (25 deg C, Mod-Grain method)

: 2.16E-016 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -3.57 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+004 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.7869 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.10E-026 atm-m3/mole (1.12E-021 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: 1.939E-028 atm-m3/mole (1.965E-023 Pa-m3/mole)

VP: 3.16E-022 mm Hg (source: MPBPVP)

WS: 1E+006 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: -24.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.777

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3549

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2353 (months )

Biowin4 (Primary Survey Model) : 3.0204 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5308

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8296

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): 2.16E-016 Pa (1.62E-018 mm Hg)

Log Koa (Koawin est ): 20.777

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.39E+010

Octanol/air (Koa) model: 1.47E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.4786 E-12 cm3/molecule-sec

Half-Life = 0.498 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.976 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 42.62 L/kg (MCI method)

Log Koc: 1.630 (MCI method)

Koc : 0.1798 L/kg (Kow method)

Log Koc: -0.745 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0756 days (HL = 0.008403 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8957)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)

log Kow used: -0.99 (estimated)

Volatilization from Water:

Henry LC: 1.1E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.149E+023 hours (4.789E+021 days)

Half-Life from Model Lake : 1.254E+024 hours (5.225E+022 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 1.37e-007 11.1 1000

Water 22.8 1.44e+003 1000

Soil 77.1 2.88e+003 1000

Sediment 0.0919 1.3e+004 0

Persistence Time: 1.91e+003 hr

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