- Double-bond stereo
(3Z)-1,1-Dimethoxy-3-hexene
CC/C=C\CC(OC)OC
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h5-6,8H,4,7H2,1-3H3/b6-5-
AIFDKYGVVMSLMZ-WAYWQWQTSA-N
CSID:4941969, http://www.chemspider.com/Chemical-Structure.4941969.html (accessed 13:20, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.92 (Adapted Stein & Brown method) Melting Pt (deg C): -44.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1663 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8246.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-004 atm-m3/mole Group Method: 5.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.766E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -2.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0926 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1615 (weeks ) Biowin4 (Primary Survey Model) : 3.8893 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3478 Biowin6 (MITI Non-Linear Model): 0.2734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4958 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): 403 Pa (3.02 mm Hg) Log Koa (Koawin est ): 4.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E-009 Octanol/air (Koa) model: 3.06E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.69E-007 Mackay model : 5.96E-007 Octanol/air (Koa) model: 2.45E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.0428 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.6428 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.859 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.675 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): 4.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.819 (BCF = 6.584) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.068 hours Half-Life from Model Lake : 156 hours (6.499 days) Removal In Wastewater Treatment: Total removal: 10.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 8.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.38 1.35 1000 Water 33.5 360 1000 Soil 66 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 277 hr
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