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- Double-bond stereo
(2Z)-4-[(9Z)-9-Octadecen-1-yloxy]-4-oxo-2-butenoic acid
O=C(O)\C=C/C(=O)OCCCCCCCC\C=C/CCCCCCCC
InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h9-10,18-19H,2-8,11-17,20H2,1H3,(H,23,24)/b10-9-,19-18-
WLYVBDOFKMGCBL-DEXHTJMYSA-N
CSID:5289510, http://www.chemspider.com/Chemical-Structure.5289510.html (accessed 00:44, May 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.78 (Adapted Stein & Brown method) Melting Pt (deg C): 176.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-009 (Modified Grain method) Subcooled liquid VP: 2.5E-007 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): 0.0002233 log Kow used: 9.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-008 atm-m3/mole Group Method: 3.01E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.456E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.06 (KowWin est) Log Kaw used: -5.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9283 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1923 (weeks ) Biowin4 (Primary Survey Model) : 4.2025 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9130 Biowin6 (MITI Non-Linear Model): 0.8910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8932 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): 3.33E-005 Pa (2.5E-007 mm Hg) Log Koa (Koawin est ): 14.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.09 Octanol/air (Koa) model: 147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.8244 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 93.3554 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.102 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.981E+004 Log Koc: 4.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.056E-002 L/mol-sec Kb Half-Life at pH 8: 99.582 days Kb Half-Life at pH 7: 2.726 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.06 (estimated) Volatilization from Water: Henry LC: 3.01E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.724E+005 hours (1.552E+004 days) Half-Life from Model Lake : 4.063E+006 hours (1.693E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0334 1.24 1000 Water 3.56 360 1000 Soil 31.6 720 1000 Sediment 64.8 3.24e+003 0 Persistence Time: 1.33e+003 hr
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