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2-(Methoxycarbonyl)isophthalic acid
O=C(OC)c1c(cccc1C(O)=O)C(O)=O
InChI=1S/C10H8O6/c1-16-10(15)7-5(8(11)12)3-2-4-6(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
NCUOQYDGQPKLFY-UHFFFAOYSA-N
CSID:10467666, http://www.chemspider.com/Chemical-Structure.10467666.html (accessed 13:47, Jun 29, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.74 (Adapted Stein & Brown method) Melting Pt (deg C): 165.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method) Subcooled liquid VP: 7.97E-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): 5507 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 916.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-014 atm-m3/mole Group Method: 1.31E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.543E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -12.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1687 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0197 (weeks ) Biowin4 (Primary Survey Model) : 3.7688 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1680 Biowin6 (MITI Non-Linear Model): 0.9775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1732 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): 0.00106 Pa (7.97E-006 mm Hg) Log Koa (Koawin est ): 13.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00282 Octanol/air (Koa) model: 3.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0925 Mackay model : 0.184 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3167 E-12 cm3/molecule-sec Half-Life = 8.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 97.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.95 Log Koc: 1.543 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 1.31E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.692E+011 hours (2.788E+010 days) Half-Life from Model Lake : 7.3E+012 hours (3.042E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.34e-008 195 1000 Water 35.3 360 1000 Soil 64.7 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 604 hr
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