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Isophthaloyl diisocyanate
O=C(\N=C=O)c1cccc(c1)C(=O)\N=C=O
InChI=1S/C10H4N2O4/c13-5-11-9(15)7-2-1-3-8(4-7)10(16)12-6-14/h1-4H
DFCSFNUXZBPPTD-UHFFFAOYSA-N
CSID:9195466, http://www.chemspider.com/Chemical-Structure.9195466.html (accessed 09:16, Jul 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.30 (Adapted Stein & Brown method) Melting Pt (deg C): 171.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 2.082e+004 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.45e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.735E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -6.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.4848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7215 (weeks-months) Biowin4 (Primary Survey Model) : 3.5359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1020 Biowin6 (MITI Non-Linear Model): 0.0379 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): 0.000556 Pa (4.17E-006 mm Hg) Log Koa (Koawin est ): 6.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0054 Octanol/air (Koa) model: 5.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.302 Octanol/air (Koa) model: 4.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6203 E-12 cm3/molecule-sec Half-Life = 6.601 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.126E+004 Log Koc: 4.710 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 = 0.500 (BCF = 3.162) log Kow used: 0.28 (estimated) Volatilization from Water: Henry LC: 2.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.004E+004 hours (1668 days) Half-Life from Model Lake : 4.369E+005 hours (1.82E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.334 158 1000 Water 45.8 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0895 8.1e+003 0 Persistence Time: 938 hr
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