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- Double-bond stereo
3,4-Didehydroretinoic acid
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
SYESMXTWOAQFET-YCNIQYBTSA-N
CSID:394417, http://www.chemspider.com/Chemical-Structure.394417.html (accessed 16:37, May 21, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.31 (Adapted Stein & Brown method) Melting Pt (deg C): 148.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 0.009344 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.119E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -3.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4942 Biowin2 (Non-Linear Model) : 0.0904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6922 (weeks-months) Biowin4 (Primary Survey Model) : 3.6493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1444 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4174 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): 0.000525 Pa (3.94E-006 mm Hg) Log Koa (Koawin est ): 11.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00571 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.171 Mackay model : 0.314 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 417.2114 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.459 Min Ozone Reaction: OVERALL Ozone Rate Constant = 73.709999 E-17 cm3/molecule-sec Half-Life = 0.016 Days (at 7E11 mol/cm3) Half-Life = 22.388 Min Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9987 Log Koc: 3.999 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 = 1.000 (BCF = 10) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 6.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 150.3 hours (6.262 days) Half-Life from Model Lake : 1784 hours (74.35 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00362 0.232 1000 Water 1.96 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.07e+003 hr
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