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3-Methylbenzoic anhydride
Cc1cccc(c1)C(=O)OC(=O)c2cccc(c2)C
InChI=1S/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
DGZSQLHPEZFGSI-UHFFFAOYSA-N
CSID:221999, http://www.chemspider.com/Chemical-Structure.221999.html (accessed 16:00, Apr 23, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.97 (Adapted Stein & Brown method) Melting Pt (deg C): 92.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-005 (Modified Grain method) Subcooled liquid VP: 0.000371 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): 26.49 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.040E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -4.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7358 Biowin2 (Non-Linear Model) : 0.6346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4875 (weeks-months) Biowin4 (Primary Survey Model) : 3.3438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6709 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): 0.0495 Pa (0.000371 mm Hg) Log Koa (Koawin est ): 7.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E-005 Octanol/air (Koa) model: 9.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00219 Mackay model : 0.00483 Octanol/air (Koa) model: 0.00076 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6298 E-12 cm3/molecule-sec Half-Life = 2.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.723 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1097 Log Koc: 3.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.738E+003 L/mol-sec Kb Half-Life at pH 8: 2.438 minutes Kb Half-Life at pH 7: 24.379 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.939 (BCF = 86.92) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 550.8 hours (22.95 days) Half-Life from Model Lake : 6143 hours (255.9 days) Removal In Wastewater Treatment: Total removal: 11.62 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 55.4 1000 Water 17.6 900 1000 Soil 80.1 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.11e+003 hr
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