3-(1,3-Benzodioxol-5-yl)propanoic acid
c1cc2c(cc1CCC(=O)O)OCO2
InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
UIYJGLLTSVRSBM-UHFFFAOYSA-N
CSID:58342, http://www.chemspider.com/Chemical-Structure.58342.html (accessed 17:08, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.35 (Adapted Stein & Brown method) Melting Pt (deg C): 117.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000249 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): 1150 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-011 atm-m3/mole Group Method: 1.14E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.777E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -8.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0463 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9436 (weeks ) Biowin4 (Primary Survey Model) : 4.0389 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7442 Biowin6 (MITI Non-Linear Model): 0.8322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8768 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): 0.0332 Pa (0.000249 mm Hg) Log Koa (Koawin est ): 10.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-005 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00325 Mackay model : 0.00718 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.9393 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.04 Log Koc: 1.177 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: 2.35 (estimated) Volatilization from Water: Henry LC: 1.14E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7158 hours (298.3 days) Half-Life from Model Lake : 7.821E+004 hours (3259 days) Removal In Wastewater Treatment: Total removal: 2.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.63 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.415 5.04 1000 Water 26.7 360 1000 Soil 72.8 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 478 hr
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