Try beta.chemspider
Methyl 2-[6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-(6-methyl-2-heptanyl)-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoate
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C(C3(C)CC(=O)OC)C(C)(C)C(=O)OC)C
InChI=1S/C31H52O4/c1-20(2)11-10-12-21(3)23-14-15-24-22-13-16-26(29(4,5)28(33)35-9)31(7,19-27(32)34-8)25(22)17-18-30(23,24)6/h16,20-25H,10-15,17-19H2,1-9H3
MGWDQABSOUWUTG-UHFFFAOYSA-N
CSID:3416692, http://www.chemspider.com/Chemical-Structure.3416692.html (accessed 09:02, Jun 17, 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) = 10.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.42 (Adapted Stein & Brown method) Melting Pt (deg C): 168.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-009 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 2.237e-006 log Kow used: 10.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.804e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.593E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.04 (KowWin est) Log Kaw used: -2.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3114 Biowin2 (Non-Linear Model) : 0.2804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7631 (months ) Biowin4 (Primary Survey Model) : 3.1402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4030 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2826 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): 3.61E-005 Pa (2.71E-007 mm Hg) Log Koa (Koawin est ): 12.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.083 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.75 Mackay model : 0.869 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0474 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.836E+006 Log Koc: 6.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.024E-002 L/mol-sec Kb Half-Life at pH 8: 2.146 years Kb Half-Life at pH 7: 21.458 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.640 (BCF = 4.368) log Kow used: 10.04 (estimated) Volatilization from Water: Henry LC: 5.88E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.27 hours (1.011 days) Half-Life from Model Lake : 450.1 hours (18.76 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 0.0186 2.03 1000 Water 1.37 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.78e+003 hr
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