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Ethyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoate
O=C(OCC)CCc2occ(B1OCC(C)(C)CO1)c2
InChI=1S/C14H21BO5/c1-4-17-13(16)6-5-12-7-11(8-18-12)15-19-9-14(2,3)10-20-15/h7-8H,4-6,9-10H2,1-3H3
ZFGYISWQEMFQKW-UHFFFAOYSA-N
CSID:9646325, http://www.chemspider.com/Chemical-Structure.9646325.html (accessed 22:03, Apr 24, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.04 (Adapted Stein & Brown method) Melting Pt (deg C): 108.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-005 (Modified Grain method) Subcooled liquid VP: 0.000298 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): 186.4 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4195.3 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]: 8.918E-008 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) : 0.6591 Biowin2 (Non-Linear Model) : 0.8770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4334 (weeks-months) Biowin4 (Primary Survey Model) : 3.4506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3904 Biowin6 (MITI Non-Linear Model): 0.2297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0657 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): 0.0397 Pa (0.000298 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00272 Mackay model : 0.006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1532 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.319E+004 Log Koc: 4.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec Kb Half-Life at pH 8: 99.743 days Kb Half-Life at pH 7: 2.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.043 (BCF = 11.05) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 8.92E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.099E+004 hours (457.9 days) Half-Life from Model Lake : 1.2E+005 hours (5001 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.103 2.17 1000 Water 25.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 928 hr
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