Benzoic anhydride
c1ccc(cc1)C(=O)OC(=O)c2ccccc2
InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
CHIHQLCVLOXUJW-UHFFFAOYSA-N
CSID:6899, http://www.chemspider.com/Chemical-Structure.6899.html (accessed 14:03, Dec 7, 2023)
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) = 2.33 Log Kow (Exper. database match) = 2.26 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.90 (Adapted Stein & Brown method) Melting Pt (deg C): 61.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-005 (Modified Grain method) MP (exp database): 42.5 deg C BP (exp database): 360 deg C VP (exp database): 1.18E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000176 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 374.6 log Kow used: 2.26 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 10 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 368.46 mg/L Wat Sol (Exper. database match) = 10.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (exp database) Log Kaw used: -4.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8960 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7432 (weeks-months) Biowin4 (Primary Survey Model) : 3.5311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1213 Biowin6 (MITI Non-Linear Model): 0.0571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 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): 0.0235 Pa (0.000176 mm Hg) Log Koa (Koawin est ): 6.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000128 Octanol/air (Koa) model: 7.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0046 Mackay model : 0.0101 Octanol/air (Koa) model: 6.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5549 E-12 cm3/molecule-sec Half-Life = 3.009 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418 Log Koc: 2.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.333E+003 L/mol-sec Kb Half-Life at pH 8: 1.824 minutes Kb Half-Life at pH 7: 18.240 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.040 (BCF = 10.97) log Kow used: 2.26 (expkow database) Volatilization from Water: Henry LC: 1.4E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 630.5 hours (26.27 days) Half-Life from Model Lake : 7005 hours (291.9 days) Removal In Wastewater Treatment: Total removal: 2.65 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.69 72.2 1000 Water 25.3 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.139 8.1e+003 0 Persistence Time: 943 hr
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