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isoindole-1,3-dione
c1ccc2c(c1)C(=O)[N]C2=O
InChI=1S/C8H4NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H
WBQFFOYISYSHLE-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.30 Log Kow (Exper. database match) = 1.15 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.48 (Adapted Stein & Brown method) Melting Pt (deg C): 177.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-008 (Modified Grain method) MP (exp database): 238 deg C Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8137 log Kow used: 1.15 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 360 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3467.5 mg/L Wat Sol (Exper. database match) = 360.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.498E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (exp database) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6775 Biowin2 (Non-Linear Model) : 0.7149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8740 (weeks ) Biowin4 (Primary Survey Model) : 3.6355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3073 Biowin6 (MITI Non-Linear Model): 0.2242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 7.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 8.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.000665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2492 E-12 cm3/molecule-sec Half-Life = 1.712 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.84 Log Koc: 1.035 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.185 (BCF = 1.533) log Kow used: 1.15 (expkow database) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.963E+004 hours (2901 days) Half-Life from Model Lake : 7.597E+005 hours (3.165E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.525 41.1 1000 Water 34.4 360 1000 Soil 65 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 564 hr
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