Urs-12-en-3-yl acetate
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3
UDXDFWBZZQHDRO-UHFFFAOYSA-N
CSID:259299, http://www.chemspider.com/Chemical-Structure.259299.html (accessed 04:20, Apr 18, 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) = 10.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.88 (Adapted Stein & Brown method) Melting Pt (deg C): 197.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-007 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): 2.382e-006 log Kow used: 10.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4971e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.458E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.16 (KowWin est) Log Kaw used: -0.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2211 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2429 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6332 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2615 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2963 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): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 10.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 0.00774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 0.383 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4549 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 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): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.628E+007 Log Koc: 7.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.16 (estimated) Volatilization from Water: Henry LC: 0.0112 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.323 hours Half-Life from Model Lake : 206.9 hours (8.62 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 0.0056 1.35 1000 Water 0.741 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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