Try beta.chemspider
- Double-bond stereo
{4,6-Diethyl-6-[(3E)-2-ethyl-3-hexen-1-yl]-3,6-dihydro-1,2-dioxin-3-yl}acetic acid
O=C(O)CC\1OOC(/C=C/1CC)(CC(/C=C/CC)CC)CC
InChI=1S/C18H30O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,13-14,16H,5-8,11-12H2,1-4H3,(H,19,20)/b10-9+
ZQUICPBUMISQIC-MDZDMXLPSA-N
CSID:8102341, http://www.chemspider.com/Chemical-Structure.8102341.html (accessed 18:49, May 21, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.30 (Adapted Stein & Brown method) Melting Pt (deg C): 148.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-007 (Modified Grain method) Subcooled liquid VP: 6.53E-006 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): 0.06117 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.417E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -4.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5969 Biowin2 (Non-Linear Model) : 0.3462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9640 (weeks ) Biowin4 (Primary Survey Model) : 3.9011 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3158 Biowin6 (MITI Non-Linear Model): 0.0838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1384 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): 0.000871 Pa (6.53E-006 mm Hg) Log Koa (Koawin est ): 11.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00345 Octanol/air (Koa) model: 0.0522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.2507 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.8506 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.841E+004 Log Koc: 4.453 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 = 1.750 (BCF = 56.23) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 4.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2254 hours (93.92 days) Half-Life from Model Lake : 2.474E+004 hours (1031 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0307 0.741 1000 Water 4.87 360 1000 Soil 30.7 720 1000 Sediment 64.4 3.24e+003 0 Persistence Time: 1.14e+003 hr
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