4a-Methyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphtho[1,2-c]chromen-4-one
CC12CCC3=C(C1=CCCC2=O)COc4c3ccc5c4cccc5
InChI=1S/C22H20O2/c1-22-12-11-16-17-10-9-14-5-2-3-6-15(14)21(17)24-13-18(16)19(22)7-4-8-20(22)23/h2-3,5-7,9-10H,4,8,11-13H2,1H3
UMRBWLBNMWRHNE-UHFFFAOYSA-N
CSID:112190, http://www.chemspider.com/Chemical-Structure.112190.html (accessed 02:45, Nov 29, 2023)
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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.88 (Adapted Stein & Brown method) Melting Pt (deg C): 191.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-009 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 0.6152 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.839E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -6.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5517 Biowin2 (Non-Linear Model) : 0.1959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2072 (months ) Biowin4 (Primary Survey Model) : 3.2927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3060 Biowin6 (MITI Non-Linear Model): 0.1089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0378 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): 5.25E-005 Pa (3.94E-007 mm Hg) Log Koa (Koawin est ): 11.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0571 Octanol/air (Koa) model: 0.0537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 0.811 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 362.0327 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.272 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2669.354980 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.618 Min Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.85E+004 Log Koc: 4.767 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 = 3.090 (BCF = 1231) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 9.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.12E+005 hours (4666 days) Half-Life from Model Lake : 1.222E+006 hours (5.091E+004 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.000233 0.0102 1000 Water 9.54 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 2.1e+003 hr
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