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- Double-bond stereo
O~15~-Propionylretinol
CCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
SFRPDSKECHTFQA-ONOWFSFQSA-N
CSID:4908583, http://www.chemspider.com/Chemical-Structure.4908583.html (accessed 16:45, May 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) = 9.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.94 (Adapted Stein & Brown method) Melting Pt (deg C): 124.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-007 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 0.0001115 log Kow used: 9.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.116E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.12 (KowWin est) Log Kaw used: -0.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5747 Biowin2 (Non-Linear Model) : 0.6227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3703 (weeks-months) Biowin4 (Primary Survey Model) : 3.4291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3021 Biowin6 (MITI Non-Linear Model): 0.0653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5529 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): 0.000995 Pa (7.46E-006 mm Hg) Log Koa (Koawin est ): 9.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00302 Octanol/air (Koa) model: 0.000783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0982 Mackay model : 0.194 Octanol/air (Koa) model: 0.059 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 398.9437 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.304 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.137497 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.056 Min Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.818E+005 Log Koc: 5.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec Kb Half-Life at pH 8: 27.415 days Kb Half-Life at pH 7: 274.146 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.904 (BCF = 80.11) log Kow used: 9.12 (estimated) Volatilization from Water: Henry LC: 0.0101 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.996 hours Half-Life from Model Lake : 177 hours (7.373 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00444 0.287 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
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