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Methyl 3-[3a,6a-dimethyl-10-methylene-4-(6-methyl-7-oxo-5-hepten-2-yl)-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoate
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3
FPFAZZFTBDKRJL-UHFFFAOYSA-N
CSID:4269748, http://www.chemspider.com/Chemical-Structure.4269748.html (accessed 22:47, Apr 26, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.50 (Adapted Stein & Brown method) Melting Pt (deg C): 238.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.002245 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.624E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -7.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4084 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5558 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1719 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9396 Biowin6 (MITI Non-Linear Model): 0.5302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2772 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 13.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 8.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2830 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.320500 E-17 cm3/molecule-sec Half-Life = 0.494 Days (at 7E11 mol/cm3) Half-Life = 11.853 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.932E+005 Log Koc: 5.841 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 = 4.282 (BCF = 1.912e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.59E+005 hours (2.746E+004 days) Half-Life from Model Lake : 7.189E+006 hours (2.996E+005 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.0101 2.47 1000 Water 1.04 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 1.03e+004 hr
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