- Double-bond stereo
(3E)-7,7-Diethoxy-3-heptene
CC/C=C/CCC(OCC)OCC
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
BOALWZNGHWYCRG-BQYQJAHWSA-N
CSID:4576299, http://www.chemspider.com/Chemical-Structure.4576299.html (accessed 03:50, Apr 18, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.81 (Adapted Stein & Brown method) Melting Pt (deg C): -9.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 58.56 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-004 atm-m3/mole Group Method: 1.47E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.953E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -1.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0726 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0685 (weeks ) Biowin4 (Primary Survey Model) : 3.8285 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3709 Biowin6 (MITI Non-Linear Model): 0.2883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4178 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): 23.6 Pa (0.177 mm Hg) Log Koa (Koawin est ): 5.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E-007 Octanol/air (Koa) model: 3.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.59E-006 Mackay model : 1.02E-005 Octanol/air (Koa) model: 3.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1434 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.7434 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.446 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): 7.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.46 Log Koc: 1.469 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 = 1.953 (BCF = 89.73) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 0.000429 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.256 hours Half-Life from Model Lake : 150 hours (6.249 days) Removal In Wastewater Treatment: Total removal: 25.43 percent Total biodegradation: 0.15 percent Total sludge adsorption: 10.88 percent Total to Air: 14.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.212 1.27 1000 Water 18.6 360 1000 Soil 80.5 720 1000 Sediment 0.745 3.24e+003 0 Persistence Time: 400 hr
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