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- Double-bond stereo
(2Z,6E,10E)-6,10-Dimethyl-12-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrien-1-yl acetate
CC1=CC(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\COC(=O)C
InChI=1S/C29H40O4/c1-21(2)10-7-14-26(20-33-25(6)30)15-9-13-22(3)11-8-12-23(4)16-17-27-19-28(31)24(5)18-29(27)32/h10-11,15-16,18-19H,7-9,12-14,17,20H2,1-6H3/b22-11+,23-16+,26-15-
KAWZUHAIGPPTAK-LTZIXBDESA-N
CSID:4483827, http://www.chemspider.com/Chemical-Structure.4483827.html (accessed 03:39, Jul 4, 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) = 9.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.70 (Adapted Stein & Brown method) Melting Pt (deg C): 218.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-011 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 9.486e-006 log Kow used: 9.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.58 (KowWin est) Log Kaw used: -7.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7199 Biowin2 (Non-Linear Model) : 0.4390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2941 (weeks-months) Biowin4 (Primary Survey Model) : 3.3792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3797 Biowin6 (MITI Non-Linear Model): 0.0627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4865 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): 3.17E-007 Pa (2.38E-009 mm Hg) Log Koa (Koawin est ): 16.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45 Octanol/air (Koa) model: 1.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 378.9340 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.323 Min Ozone Reaction: OVERALL Ozone Rate Constant = 174.274994 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.469 Min 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 : 1.266E+005 Log Koc: 5.102 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.278 (BCF = 18.99) log Kow used: 9.58 (estimated) Volatilization from Water: Henry LC: 1.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.92E+005 hours (2.883E+004 days) Half-Life from Model Lake : 7.549E+006 hours (3.146E+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 0.00197 0.128 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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