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17-(5-Hydroxy-5-phenyl-2-hexanyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CC(CCC(C)(c1ccccc1)O)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
InChI=1S/C31H46O2/c1-21(14-19-31(4,33)22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-20-24(32)15-17-29(23,2)28(25)16-18-30(26,27)3/h5-10,21,24-28,32-33H,11-20H2,1-4H3
YTYFNWLHEUUCIW-UHFFFAOYSA-N
CSID:2680102, http://www.chemspider.com/Chemical-Structure.2680102.html (accessed 13:06, Apr 25, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.39 (Adapted Stein & Brown method) Melting Pt (deg C): 223.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-014 (Modified Grain method) Subcooled liquid VP: 1.08E-011 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): 0.0001053 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.556E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -4.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2680 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7488 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8715 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0524 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5613 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): 1.44E-009 Pa (1.08E-011 mm Hg) Log Koa (Koawin est ): 13.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+003 Octanol/air (Koa) model: 5.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0802 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 8.05E+005 Log Koc: 5.906 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 = 2.936 (BCF = 862.1) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 2.8E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4441 hours (185.1 days) Half-Life from Model Lake : 4.863E+004 hours (2026 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00526 1.27 1000 Water 0.744 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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