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- Double-bond stereo
4-[(3E,7E)-4,8-Dimethyl-10-(2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3,7-decadien-1-yl]-5-hydroxy-2(5H)-furanone
CC1=C(C(CCC1=O)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2O)/C)/C
InChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+
XPWNPMMYRFJXQW-SCNFBCNRSA-N
CSID:9398377, http://www.chemspider.com/Chemical-Structure.9398377.html (accessed 19:54, May 10, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.80 (Adapted Stein & Brown method) Melting Pt (deg C): 224.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-014 (Modified Grain method) Subcooled liquid VP: 1.29E-011 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): 0.008407 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -8.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7127 Biowin2 (Non-Linear Model) : 0.5846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3796 (weeks-months) Biowin4 (Primary Survey Model) : 3.4526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5797 Biowin6 (MITI Non-Linear Model): 0.2223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2485 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): 1.72E-009 Pa (1.29E-011 mm Hg) Log Koa (Koawin est ): 15.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+003 Octanol/air (Koa) model: 818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.2855 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.821 Min Ozone Reaction: OVERALL Ozone Rate Constant = 100.787506 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.373 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5988 Log Koc: 3.777 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 = 4.666 (BCF = 4.632e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 9.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.24E+007 hours (5.167E+005 days) Half-Life from Model Lake : 1.353E+008 hours (5.636E+006 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00318 0.203 1000 Water 2.1 900 1000 Soil 28.8 1.8e+003 1000 Sediment 69.1 8.1e+003 0 Persistence Time: 3.03e+003 hr
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