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CAS Number: 91-56-5
SMILES : O=C(Nc(c1ccc2)c2)C1(=O)
CHEM : 1H-Indole-2,3-dione
MOL FOR: C8 H5 N1 O2
MOL WT : 147.13
------------------------------ 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) = 0.45
Log Kow (Exper. database match) = 0.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000208 (Modified Grain method)
MP (exp database): 203 dec deg C
Subcooled liquid VP: 0.000119 mm Hg (25 deg C, Mod-Grain method)
: 0.0158 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.527e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12678 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-011 atm-m3/mole (2.24E-006 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: 1.978E-011 atm-m3/mole (2.004E-006 Pa-m3/mole)
VP: 1.56E-006 mm Hg (source: MPBPVP)
WS: 1.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -9.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.874
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8876
Biowin2 (Non-Linear Model) : 0.9737
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8198 (weeks )
Biowin4 (Primary Survey Model) : 3.8409 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4339
Biowin6 (MITI Non-Linear Model): 0.4121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1135
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): 0.0159 Pa (0.000119 mm Hg)
Log Koa (Koawin est ): 9.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000189
Octanol/air (Koa) model: 0.00184
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00678
Mackay model : 0.0149
Octanol/air (Koa) model: 0.128
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.8866 E-12 cm3/molecule-sec
Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.301 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0108 (Junge-Pankow, Mackay avg)
0.128 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 8.017 L/kg (Kow method)
Log Koc: 0.904 (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) = -1.1192 days (HL = 0.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.155 (BCF = 1.428)
Log BAF Arnot-Gobas method (upper trophic) = 0.155 (BAF = 1.428)
log Kow used: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 2.21E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.213E+007 hours (1.339E+006 days)
Half-Life from Model Lake : 3.506E+008 hours (1.461E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000497 6.6 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr