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CAS Number: 482-89-3
SMILES : O=C(c(c(N1)ccc2)c2)C1=C(Nc(c3ccc4)c4)C3(=O)
CHEM : 3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
MOL FOR: C16 H10 N2 O2
MOL WT : 262.27
------------------------------ 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) = 3.11
Log Kow (Exper. database match) = 3.72
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.13E-009 (Modified Grain method)
MP (exp database): 390 dec deg C
Subcooled liquid VP: 4.06E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.41E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.44
log Kow used: 3.72 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 109.31 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 : 5.01E-014 atm-m3/mole (5.08E-009 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: 6.034E-013 atm-m3/mole (6.114E-008 Pa-m3/mole)
VP: 2.35E-011 mm Hg (source: MPBPVP)
WS: 13.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.72 (exp database)
Log Kaw used: -11.689 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.409
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1688
Biowin2 (Non-Linear Model) : 0.0043
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3047 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2081 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0823
Biowin6 (MITI Non-Linear Model): 0.0076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2668
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): 5.41E-005 Pa (4.06E-007 mm Hg)
Log Koa (Koawin est ): 15.409
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0554
Octanol/air (Koa) model: 630
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.667
Mackay model : 0.816
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.6242 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.553 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):
0.741 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.37 L/kg (MCI method)
Log Koc: 1.956 (MCI method)
Koc : 1937 L/kg (Kow method)
Log Koc: 3.287 (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 = 1.536 (BCF = 34.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2663 days (HL = 1.846 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.509 (BCF = 322.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.510 (BAF = 323.2)
log Kow used: 3.72 (expkow database)
Volatilization from Water:
Henry LC: 5.01E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.893E+010 hours (7.886E+008 days)
Half-Life from Model Lake : 2.065E+011 hours (8.603E+009 days)
Removal In Wastewater Treatment:
Total removal: 19.08 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.85 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 0.000378 3.05 1000
Water 17.8 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 1.58e+003 hr