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Methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CC1(C)OB(OC1(C)C)c2cccc(CC(=O)OC)c2
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-7-11(9-12)10-13(17)18-5/h6-9H,10H2,1-5H3
BLPDNEGFSINGPV-UHFFFAOYSA-N
CSID:9272933, http://www.chemspider.com/Chemical-Structure.9272933.html (accessed 23:20, May 17, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.90 (Adapted Stein & Brown method) Melting Pt (deg C): 102.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-005 (Modified Grain method) Subcooled liquid VP: 0.000334 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): 185.9 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1241.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4771 Biowin2 (Non-Linear Model) : 0.5739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2301 (months ) Biowin4 (Primary Survey Model) : 3.3029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3488 Biowin6 (MITI Non-Linear Model): 0.1482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5619 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): 0.0445 Pa (0.000334 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00243 Mackay model : 0.00536 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6453 E-12 cm3/molecule-sec Half-Life = 1.895 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.708E+004 Log Koc: 4.232 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.065 (BCF = 11.61) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.16E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8424 hours (351 days) Half-Life from Model Lake : 9.204E+004 hours (3835 days) Removal In Wastewater Treatment: Total removal: 2.63 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.444 45.5 1000 Water 20.4 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 1.66e+003 hr
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