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- Double-bond stereo
(2E,4E)-5-(2,6,8-Trimethyl-1-oxo-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl)-2,4-pentadienoic acid
CC1CC(C2C(C1)C=CC(C2=O)(C)/C=C/C=C/C(=O)O)C
InChI=1S/C18H24O3/c1-12-10-13(2)16-14(11-12)7-9-18(3,17(16)21)8-5-4-6-15(19)20/h4-9,12-14,16H,10-11H2,1-3H3,(H,19,20)/b6-4+,8-5+
NUIMPRVESYOKAD-HLQBBKRNSA-N
CSID:4947684, http://www.chemspider.com/Chemical-Structure.4947684.html (accessed 21:56, Apr 26, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.44 (Adapted Stein & Brown method) Melting Pt (deg C): 157.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-007 (Modified Grain method) Subcooled liquid VP: 3.49E-006 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): 7.913 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.385E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5058 Biowin2 (Non-Linear Model) : 0.0679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6919 (weeks-months) Biowin4 (Primary Survey Model) : 3.6416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3483 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4653 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): 0.000465 Pa (3.49E-006 mm Hg) Log Koa (Koawin est ): 11.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00645 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.34 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.0597 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 711.8 Log Koc: 2.852 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 = 0.500 (BCF = 3.162) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.877E+005 hours (3.699E+004 days) Half-Life from Model Lake : 9.685E+006 hours (4.035E+005 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00883 1.69 1000 Water 11.2 900 1000 Soil 83.7 1.8e+003 1000 Sediment 5.08 8.1e+003 0 Persistence Time: 1.77e+003 hr
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