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- Double-bond stereo
4-Oxoretinol
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
PLIUCYCUYQIBDZ-RMWYGNQTSA-N
CSID:4451124, http://www.chemspider.com/Chemical-Structure.4451124.html (accessed 09:16, May 11, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.14 (Adapted Stein & Brown method) Melting Pt (deg C): 146.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-009 (Modified Grain method) Subcooled liquid VP: 5.79E-008 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): 0.388 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.444E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -6.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5861 Biowin2 (Non-Linear Model) : 0.0898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4606 (weeks-months) Biowin4 (Primary Survey Model) : 3.3681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2929 Biowin6 (MITI Non-Linear Model): 0.0606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8103 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): 7.72E-006 Pa (5.79E-008 mm Hg) Log Koa (Koawin est ): 11.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.389 Octanol/air (Koa) model: 0.184 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 419.5336 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.356 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.923750 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.534 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2088 Log Koc: 3.320 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 = 3.815 (BCF = 6533) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 2.37E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.282E+004 hours (1784 days) Half-Life from Model Lake : 4.673E+005 hours (1.947E+004 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00886 0.437 1000 Water 4.77 900 1000 Soil 38.2 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 2.31e+003 hr
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