- Double-bond stereo
2-[(1E)-3,3-Dimethyl-1-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
B1(OC(C(O1)(C)C)(C)C)/C=C/C(C)(C)C
InChI=1S/C12H23BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H,1-7H3/b9-8+
VTGDQOPDGQPGRO-CMDGGOBGSA-N
CSID:9944421, http://www.chemspider.com/Chemical-Structure.9944421.html (accessed 12:42, Apr 19, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.51 (Adapted Stein & Brown method) Melting Pt (deg C): 31.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.164 (Modified Grain method) Subcooled liquid VP: 0.189 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): 84.51 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2574.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.366E-004 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) : 0.0957 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0985 (months ) Biowin4 (Primary Survey Model) : 3.0843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.1043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8707 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): 25.2 Pa (0.189 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.3E-006 Mackay model : 9.52E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8058 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.4058 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 6.91E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.255E+004 Log Koc: 4.098 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 = 1.700 (BCF = 50.12) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 0.000537 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.061 hours Half-Life from Model Lake : 154.9 hours (6.456 days) Removal In Wastewater Treatment: Total removal: 24.18 percent Total biodegradation: 0.11 percent Total sludge adsorption: 6.04 percent Total to Air: 18.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.425 4.31 1000 Water 12.2 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.406 1.3e+004 0 Persistence Time: 895 hr
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