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- Double-bond stereo
3-[(3E)-5,6-Dimethyl-3-hepten-2-yl]-3a,6-dimethyl-2,3,3a,4,5,7,8,9,10,11b-decahydro-1H-cyclopenta[a]anthracen-9-ol
Cc1c2c(cc3c1CCC4(C3CCC4C(C)/C=C/C(C)C(C)C)C)CC(CC2)O
InChI=1S/C28H42O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-16-21-15-22(29)9-10-23(21)20(5)24(25)13-14-28(26,27)6/h7-8,16-19,22,26-27,29H,9-15H2,1-6H3/b8-7+
CVRCBLVUANWXGH-BQYQJAHWSA-N
CSID:4528202, http://www.chemspider.com/Chemical-Structure.4528202.html (accessed 17:12, May 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) = 8.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.22 (Adapted Stein & Brown method) Melting Pt (deg C): 179.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-011 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 0.000223 log Kow used: 8.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.99 (KowWin est) Log Kaw used: -2.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5345 Biowin2 (Non-Linear Model) : 0.0391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2749 (weeks-months) Biowin4 (Primary Survey Model) : 3.2544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1887 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2827 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): 5.28E-007 Pa (3.96E-009 mm Hg) Log Koa (Koawin est ): 11.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68 Octanol/air (Koa) model: 0.0369 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.747 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 372.6012 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 380.2012 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.669 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.255 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 242.839996 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 249.839996 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.796 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.605 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.665E+006 Log Koc: 6.221 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 = 2.078 (BCF = 119.7) log Kow used: 8.99 (estimated) Volatilization from Water: Henry LC: 0.000159 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.342 hours Half-Life from Model Lake : 268.5 hours (11.19 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0015 0.0973 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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