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21-(2-Hydroxyethyl)-4-methylatid-16-en-15-ol
CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)CN(C2)CCO
InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3
KNYGXNFGZONVKK-UHFFFAOYSA-N
CSID:214291, http://www.chemspider.com/Chemical-Structure.214291.html (accessed 08:19, Apr 23, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.49 (Adapted Stein & Brown method) Melting Pt (deg C): 184.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-011 (Modified Grain method) Subcooled liquid VP: 4.43E-009 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): 17.1 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1435 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8644 (months ) Biowin4 (Primary Survey Model) : 2.8598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4832 Biowin6 (MITI Non-Linear Model): 0.0911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1929 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): 5.91E-007 Pa (4.43E-009 mm Hg) Log Koa (Koawin est ): 12.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08 Octanol/air (Koa) model: 0.624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.7315 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3687 Log Koc: 3.567 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 = 2.540 (BCF = 347.1) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.976E+006 hours (2.907E+005 days) Half-Life from Model Lake : 7.611E+007 hours (3.171E+006 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.028 1.32 1000 Water 11.8 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 1.9e+003 hr
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