- Double-bond stereo
(2E)-1,1-Dimethoxy-2-butene
C/C=C/C(OC)OC
InChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h4-6H,1-3H3/b5-4+
NOYRGONWBIVLEL-SNAWJCMRSA-N
CSID:4519377, http://www.chemspider.com/Chemical-Structure.4519377.html (accessed 08:18, Mar 29, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.80 (Adapted Stein & Brown method) Melting Pt (deg C): -69.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.479e+004 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78770 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 : 1.04E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.418E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -2.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0025 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9251 (weeks ) Biowin4 (Primary Survey Model) : 3.6607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3324 Biowin6 (MITI Non-Linear Model): 0.2638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2300 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): 2.93E+003 Pa (22 mm Hg) Log Koa (Koawin est ): 3.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-009 Octanol/air (Koa) model: 5.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.69E-008 Mackay model : 8.18E-008 Octanol/air (Koa) model: 4.51E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2956 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.8956 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.94E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38 Log Koc: 0.140 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 = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.167 hours Half-Life from Model Lake : 168.6 hours (7.023 days) Removal In Wastewater Treatment: Total removal: 6.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 5.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.468 1.38 1000 Water 47.9 360 1000 Soil 51.5 720 1000 Sediment 0.0958 3.24e+003 0 Persistence Time: 232 hr
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