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3,8a-Dimethyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3
YYJRTJYCOMIDIC-UHFFFAOYSA-N
Date of deprecation: 15:17, Aug 12, 2015 Reason for deprecation: Deprecate record: no defined stereochemistry
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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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.59 (Adapted Stein & Brown method) Melting Pt (deg C): 94.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-005 (Modified Grain method) Subcooled liquid VP: 0.000233 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): 38.96 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.933E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -1.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6262 Biowin2 (Non-Linear Model) : 0.8847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6094 (weeks-months) Biowin4 (Primary Survey Model) : 3.5852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5879 Biowin6 (MITI Non-Linear Model): 0.3467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0748 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): 0.0311 Pa (0.000233 mm Hg) Log Koa (Koawin est ): 5.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E-005 Octanol/air (Koa) model: 3.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00348 Mackay model : 0.00767 Octanol/air (Koa) model: 2.78E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2599 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.908 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3749 Log Koc: 3.574 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 = 1.887 (BCF = 77.1) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 0.000396 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.825 hours Half-Life from Model Lake : 170.1 hours (7.087 days) Removal In Wastewater Treatment: Total removal: 23.27 percent Total biodegradation: 0.14 percent Total sludge adsorption: 9.32 percent Total to Air: 13.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.298 3.27 1000 Water 12.5 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.652 8.1e+003 0 Persistence Time: 822 hr
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