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- Double-bond stereo
c1ccc(cc1)C=CC(=O)[O]
InChI=1S/C9H7O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
AUCWSWVQDSGHPB-VOTSOKGWSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 2.07 Log Kow (Exper. database match) = 2.13 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 2.13 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.54 (Adapted Stein & Brown method) Melting Pt (deg C): 69.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000161 (Modified Grain method) MP (exp database): 133 deg C BP (exp database): 300 deg C VP (exp database): 5.00E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000585 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): 2911 log Kow used: 2.13 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 546 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 570 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 863.21 mg/L Wat Sol (Exper. database match) = 546.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 570.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-008 atm-m3/mole Group Method: 2.03E-009 atm-m3/mole Exper Database: 1.71E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.078E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (exp database) Log Kaw used: -6.155 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8778 Biowin2 (Non-Linear Model) : 0.9660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2584 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0244 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5060 Biowin6 (MITI Non-Linear Model): 0.5102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6168 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.078 Pa (0.000585 mm Hg) Log Koa (Koawin est ): 8.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E-005 Octanol/air (Koa) model: 4.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00139 Mackay model : 0.00307 Octanol/air (Koa) model: 0.00377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0932 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.7532 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.29 Log Koc: 1.684 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: 2.13 (expkow database) Volatilization from Water: Henry LC: 1.71E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.168E+004 hours (1737 days) Half-Life from Model Lake : 4.548E+005 hours (1.895E+004 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.368 8.05 1000 Water 24.4 208 1000 Soil 75.1 416 1000 Sediment 0.0896 1.87e+003 0 Persistence Time: 376 hr
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