20,24-Epoxydammarane-3,11,25-triol
CC1(C2CCC3(C(C2(CCC1O)C)C(CC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
InChI=1S/C30H52O4/c1-25(2)21-10-15-29(7)24(27(21,5)13-11-22(25)32)20(31)17-19-18(9-14-28(19,29)6)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3
VGALEQRDKRZJFD-UHFFFAOYSA-N
CSID:4396117, http://www.chemspider.com/Chemical-Structure.4396117.html (accessed 10:02, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.45 (Adapted Stein & Brown method) Melting Pt (deg C): 226.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-014 (Modified Grain method) Subcooled liquid VP: 1.9E-012 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): 0.007087 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-010 atm-m3/mole Group Method: 4.99E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.151E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -7.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6129 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1842 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4884 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2912 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6016 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): 2.53E-010 Pa (1.9E-012 mm Hg) Log Koa (Koawin est ): 14.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+004 Octanol/air (Koa) model: 26.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1677 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.676E+004 Log Koc: 4.565 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 = 3.946 (BCF = 8836) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 2.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.176E+006 hours (2.157E+005 days) Half-Life from Model Lake : 5.646E+007 hours (2.353E+006 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.013 2.94 1000 Water 1.5 4.32e+003 1000 Soil 48.8 8.64e+003 1000 Sediment 49.7 3.89e+004 0 Persistence Time: 9.33e+003 hr
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