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- Double-bond stereo
[(4Z)-2-(Hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxotetrahydro-2-furanyl]methyl pivalate
CC(C)CC(C/C=C\1/CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9-
XKEOGEXDEKIDNA-NVMNQCDNSA-N
CSID:4581903, http://www.chemspider.com/Chemical-Structure.4581903.html (accessed 23:55, Apr 24, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.11 (Adapted Stein & Brown method) Melting Pt (deg C): 177.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-011 (Modified Grain method) Subcooled liquid VP: 2.46E-009 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): 0.648 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.940E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -7.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7047 Biowin2 (Non-Linear Model) : 0.9679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3699 (weeks-months) Biowin4 (Primary Survey Model) : 3.5763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6818 Biowin6 (MITI Non-Linear Model): 0.6048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4741 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): 3.28E-007 Pa (2.46E-009 mm Hg) Log Koa (Koawin est ): 12.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15 Octanol/air (Koa) model: 1.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.6776 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1174 Log Koc: 3.070 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 = 3.170 (BCF = 1479) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 4.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.489E+006 hours (1.037E+005 days) Half-Life from Model Lake : 2.716E+007 hours (1.132E+006 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.0582 2.15 1000 Water 10.9 900 1000 Soil 62.4 1.8e+003 1000 Sediment 26.6 8.1e+003 0 Persistence Time: 1.53e+003 hr
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