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- Double-bond stereo
O~15~-Hexanoylretinol
CCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI=1S/C26H40O2/c1-7-8-9-15-25(27)28-20-18-22(3)13-10-12-21(2)16-17-24-23(4)14-11-19-26(24,5)6/h10,12-13,16-18H,7-9,11,14-15,19-20H2,1-6H3/b13-10+,17-16+,21-12+,22-18+
JOHZSPKDCASWAX-BAJOQGENSA-N
CSID:4509573, http://www.chemspider.com/Chemical-Structure.4509573.html (accessed 10:02, 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) = 10.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.75 (Adapted Stein & Brown method) Melting Pt (deg C): 151.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 3.414e-006 log Kow used: 10.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.064E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.59 (KowWin est) Log Kaw used: -0.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6631 Biowin2 (Non-Linear Model) : 0.8516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5757 (weeks-months) Biowin4 (Primary Survey Model) : 3.6374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3251 Biowin6 (MITI Non-Linear Model): 0.0699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7927 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 10.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 0.00993 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.443 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 402.9852 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.110 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): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.14E+006 Log Koc: 6.057 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec Kb Half-Life at pH 8: 44.625 days Kb Half-Life at pH 7: 1.222 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.59 (estimated) Volatilization from Water: Henry LC: 0.0235 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05 hours Half-Life from Model Lake : 186.8 hours (7.784 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00439 0.286 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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