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- Double-bond stereo
O~15~-Methylretinoic acid
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C
InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
SREQLAJQLXPNMC-DXYSAURFSA-N
CSID:4527560, http://www.chemspider.com/Chemical-Structure.4527560.html (accessed 14:45, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.73 (Adapted Stein & Brown method) Melting Pt (deg C): 105.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-006 (Modified Grain method) Subcooled liquid VP: 2.72E-005 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): 0.001131 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -0.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5881 Biowin2 (Non-Linear Model) : 0.7108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4323 (weeks-months) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2867 Biowin6 (MITI Non-Linear Model): 0.0624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6049 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): 0.00363 Pa (2.72E-005 mm Hg) Log Koa (Koawin est ): 9.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000827 Octanol/air (Koa) model: 0.000273 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.029 Mackay model : 0.0621 Octanol/air (Koa) model: 0.0214 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.2351 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.352 Min Ozone Reaction: OVERALL Ozone Rate Constant = 24.180000 E-17 cm3/molecule-sec Half-Life = 0.047 Days (at 7E11 mol/cm3) Half-Life = 1.137 Hrs Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.343E+004 Log Koc: 4.728 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.249 (BCF = 1775) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 0.00304 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.151 hours Half-Life from Model Lake : 172.2 hours (7.173 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00772 0.496 1000 Water 1.92 900 1000 Soil 28.1 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.08e+003 hr
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