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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