9,10-Secocholesta-5,7,10-triene-3,24,25,26-tetrol
C[C@H](CCC(C(C)(CO)O)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@@H](CCC3=C)O)C
InChI=1S/C27H44O4/c1-18-7-11-22(29)16-21(18)10-9-20-6-5-15-26(3)23(12-13-24(20)26)19(2)8-14-25(30)27(4,31)17-28/h9-10,19,22-25,28-31H,1,5-8,11-17H2,2-4H3
KUIHAHXZFFZCMZ-UHFFFAOYSA-N
CSID:21236851, http://www.chemspider.com/Chemical-Structure.21236851.html (accessed 06:10, Apr 19, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.24 (Adapted Stein & Brown method) Melting Pt (deg C): 236.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-015 (Modified Grain method) Subcooled liquid VP: 4.15E-013 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): 0.003402 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.665E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2987 (weeks-months) Biowin4 (Primary Survey Model) : 3.3050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3117 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0624 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): 5.53E-011 Pa (4.15E-013 mm Hg) Log Koa (Koawin est ): 13.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+004 Octanol/air (Koa) model: 2.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.9769 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.652 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.175E+005 Log Koc: 5.337 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 = 4.485 (BCF = 3.055e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+005 hours (4531 days) Half-Life from Model Lake : 1.186E+006 hours (4.943E+004 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.00172 0.106 1000 Water 2.36 900 1000 Soil 29.6 1.8e+003 1000 Sediment 68 8.1e+003 0 Persistence Time: 2.94e+003 hr
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