Try beta.chemspider
- Double-bond stereo
Methyl {4-ethyl-6-[(3E)-2-ethyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}acetate
O=C(OC)CC1OOC(CC1CC)(CC(/C=C/CC)CC)C
InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+
CWUVZQMWRPJSFS-MDZDMXLPSA-N
CSID:8623659, http://www.chemspider.com/Chemical-Structure.8623659.html (accessed 03:24, Jul 4, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.75 (Adapted Stein & Brown method) Melting Pt (deg C): 105.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-005 (Modified Grain method) Subcooled liquid VP: 9.64E-005 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): 0.03032 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.115E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -2.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6975 Biowin2 (Non-Linear Model) : 0.9411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7351 (weeks-months) Biowin4 (Primary Survey Model) : 3.7415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4494 Biowin6 (MITI Non-Linear Model): 0.1870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2659 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): 0.0129 Pa (9.64E-005 mm Hg) Log Koa (Koawin est ): 8.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000233 Octanol/air (Koa) model: 0.000171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00836 Mackay model : 0.0183 Octanol/air (Koa) model: 0.0135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1807 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.7807 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.589 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): 0.0133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.651E+004 Log Koc: 4.884 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec Kb Half-Life at pH 8: 97.114 days Kb Half-Life at pH 7: 2.659 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.290 (BCF = 1.95e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.57 hours Half-Life from Model Lake : 274.4 hours (11.43 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.60 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0242 1.32 1000 Water 2.66 900 1000 Soil 31.9 1.8e+003 1000 Sediment 65.4 8.1e+003 0 Persistence Time: 2.72e+003 hr
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