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- Double-bond stereo
3-[(3E)-5,6-Dimethyl-3-hepten-2-yl]-3a,6-dimethyl-1,2,3,3a,4,5,7,9,10,11b-decahydro-8H-cyclopenta[a]anthracen-8-one
Cc1c2c(cc3c1CC(=O)CC3)C4CCC(C4(CC2)C)C(C)/C=C/C(C)C(C)C
InChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,15,17-19,26-27H,9-14,16H2,1-6H3/b8-7+
SRCMGGFGVXDLJD-BQYQJAHWSA-N
CSID:4515679, http://www.chemspider.com/Chemical-Structure.4515679.html (accessed 17:33, May 22, 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) = 9.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.01 (Adapted Stein & Brown method) Melting Pt (deg C): 182.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-009 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 3.784e-005 log Kow used: 9.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6946e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.024E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.31 (KowWin est) Log Kaw used: -2.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6569 Biowin2 (Non-Linear Model) : 0.1350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7227 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4440 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2870 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): 3.91E-005 Pa (2.93E-007 mm Hg) Log Koa (Koawin est ): 12.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0768 Octanol/air (Koa) model: 0.391 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.735 Mackay model : 0.86 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8362 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.4362 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.681E+006 Log Koc: 6.670 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 = 1.641 (BCF = 43.7) log Kow used: 9.31 (estimated) Volatilization from Water: Henry LC: 3.14E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.97 hours (1.624 days) Half-Life from Model Lake : 591.3 hours (24.64 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00447 1.05 1000 Water 0.744 4.32e+003 1000 Soil 39.8 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.08e+004 hr
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