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- Double-bond stereo
[(4Z)-2-(Hydroxymethyl)-4-(3-isopropyl-4-methylpentylidene)-5-oxotetrahydro-2-furanyl]methyl hexanoate
CCCCCC(=O)OCC1(C/C(=C/CC(C(C)C)C(C)C)/C(=O)O1)CO
InChI=1S/C21H36O5/c1-6-7-8-9-19(23)25-14-21(13-22)12-17(20(24)26-21)10-11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10-
BWJOJZPMFILAAD-YVLHZVERSA-N
CSID:4580970, http://www.chemspider.com/Chemical-Structure.4580970.html (accessed 07:30, Apr 25, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.10 (Adapted Stein & Brown method) Melting Pt (deg C): 173.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-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): 1.667 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-010 atm-m3/mole Group Method: 3.22E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.091E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -7.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0037 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9114 (weeks ) Biowin4 (Primary Survey Model) : 4.0191 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7539 Biowin6 (MITI Non-Linear Model): 0.7776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2464 Ready Biodegradability Prediction: YES 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 ): 12.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15 Octanol/air (Koa) model: 0.773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8480 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.476 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 : 989.9 Log Koc: 2.996 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 = 2.877 (BCF = 754.1) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.22E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.491E+007 hours (1.454E+006 days) Half-Life from Model Lake : 3.808E+008 hours (1.587E+007 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0961 2.12 1000 Water 17.8 360 1000 Soil 72.7 720 1000 Sediment 9.46 3.24e+003 0 Persistence Time: 639 hr
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