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1,1-Dimethoxy-3-methyl-2-butene
O(C)C(OC)\C=C(/C)C
InChI=1S/C7H14O2/c1-6(2)5-7(8-3)9-4/h5,7H,1-4H3
XVOCYIHGQROGNT-UHFFFAOYSA-N
CSID:9215901, http://www.chemspider.com/Chemical-Structure.9215901.html (accessed 18:56, Jul 7, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.62 (Adapted Stein & Brown method) Melting Pt (deg C): -65.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4467 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.372E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -2.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0092 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8941 (weeks ) Biowin4 (Primary Survey Model) : 3.6404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.1915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2361 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): 1.41E+003 Pa (10.6 mm Hg) Log Koa (Koawin est ): 3.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-009 Octanol/air (Koa) model: 1.28E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-008 Mackay model : 1.7E-007 Octanol/air (Koa) model: 1.02E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9316 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.338 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.23E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.134 Log Koc: 0.329 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 = 0.484 (BCF = 3.045) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 0.000163 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.263 hours Half-Life from Model Lake : 153.1 hours (6.379 days) Removal In Wastewater Treatment: Total removal: 9.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 7.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.184 0.516 1000 Water 42 360 1000 Soil 57.7 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 234 hr
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