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10,13-Dimethyl-17-octyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate
CCCCCCCCC1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)c5ccccc5)C)C
InChI=1S/C34H50O2/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h9-11,13-14,16,26,28-31H,4-8,12,15,17-24H2,1-3H3
PDXGOPBVJYGMPG-UHFFFAOYSA-N
CSID:2955207, http://www.chemspider.com/Chemical-Structure.2955207.html (accessed 22:56, Jun 15, 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) = 11.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.98 (Adapted Stein & Brown method) Melting Pt (deg C): 226.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-011 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 1.677e-007 log Kow used: 11.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2368e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.35 (KowWin est) Log Kaw used: -1.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5567 Biowin2 (Non-Linear Model) : 0.5782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1509 (months ) Biowin4 (Primary Survey Model) : 3.3357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3455 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1304 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): 6.72E-007 Pa (5.04E-009 mm Hg) Log Koa (Koawin est ): 12.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46 Octanol/air (Koa) model: 0.625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.1021 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.933E+008 Log Koc: 8.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.958E-002 L/mol-sec Kb Half-Life at pH 8: 1.122 years Kb Half-Life at pH 7: 11.217 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.35 (estimated) Volatilization from Water: Henry LC: 0.00215 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.864 hours Half-Life from Model Lake : 217 hours (9.042 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0124 1.32 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.76e+003 hr
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