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- Double-bond stereo
(5Z)-5-[(10E)-13-(3-Furyl)-2,6,10-trimethyl-5-oxo-10-tridecen-1-ylidene]-3-methyl-2(5H)-furanone
CC1=C/C(=C/C(C)CCC(=O)C(C)CCC/C(=C/CCc2ccoc2)/C)/OC1=O
InChI=1S/C25H34O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8,13-17,19-20H,5-7,9-12H2,1-4H3/b18-8+,23-15-
WCORUTPTIYDINC-JAQHLLFGSA-N
CSID:10192806, http://www.chemspider.com/Chemical-Structure.10192806.html (accessed 17:38, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.56 (Adapted Stein & Brown method) Melting Pt (deg C): 198.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-008 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): 0.009753 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.495E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -4.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7935 Biowin2 (Non-Linear Model) : 0.8253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3613 (weeks-months) Biowin4 (Primary Survey Model) : 3.4109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1723 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5067 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 10.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.3638 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.811 Min Ozone Reaction: OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.370 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.686E+005 Log Koc: 5.429 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 = 2.764 (BCF = 581.2) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 1.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 922.4 hours (38.43 days) Half-Life from Model Lake : 1.023E+004 hours (426.2 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 0.00425 0.252 1000 Water 2.76 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.2 8.1e+003 0 Persistence Time: 2.81e+003 hr
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