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1,3-Benzodioxole-5,6-diylbis(methylene) diacetate
CC(=O)OCc1cc2c(cc1COC(=O)C)OCO2
InChI=1S/C13H14O6/c1-8(14)16-5-10-3-12-13(19-7-18-12)4-11(10)6-17-9(2)15/h3-4H,5-7H2,1-2H3
USTPGOWSFZSWGS-UHFFFAOYSA-N
CSID:319194, http://www.chemspider.com/Chemical-Structure.319194.html (accessed 16:13, May 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.88 (Adapted Stein & Brown method) Melting Pt (deg C): 70.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000255 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): 238.8 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-011 atm-m3/mole Group Method: 5.60E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.401E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -8.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2330 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7750 (weeks ) Biowin4 (Primary Survey Model) : 4.0758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9236 Biowin6 (MITI Non-Linear Model): 0.9336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0511 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): 0.034 Pa (0.000255 mm Hg) Log Koa (Koawin est ): 10.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E-005 Octanol/air (Koa) model: 0.0236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00318 Mackay model : 0.00701 Octanol/air (Koa) model: 0.654 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.5728 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.36 Log Koc: 1.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.093E-001 L/mol-sec Kb Half-Life at pH 8: 9.912 days Kb Half-Life at pH 7: 99.118 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.018 (BCF = 10.41) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 5.6E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.706E+005 hours (7108 days) Half-Life from Model Lake : 1.861E+006 hours (7.755E+004 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.084 4.17 1000 Water 22.2 360 1000 Soil 77.6 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 647 hr
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