Try beta.chemspider
3-(5,6-Dimethyl-2-heptanyl)-3a,6-dimethyl-2,3,3a,4,5,9,10,11b-octahydro-1H-cyclopenta[a]anthracene
Cc1c2c(cc3c1C=CCC3)C4CCC(C4(CC2)C)C(C)CCC(C)C(C)C
InChI=1S/C28H42/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h8,10,17-20,26-27H,7,9,11-16H2,1-6H3
AJVQOFBMHFIEOQ-UHFFFAOYSA-N
CSID:471389, http://www.chemspider.com/Chemical-Structure.471389.html (accessed 10:27, Jul 7, 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) = 11.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.23 (Adapted Stein & Brown method) Melting Pt (deg C): 159.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-008 (Modified Grain method) Subcooled liquid VP: 2.13E-006 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): 8.194e-007 log Kow used: 11.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1776e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-002 atm-m3/mole Group Method: 3.79E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.436E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.36 (KowWin est) Log Kaw used: 0.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6020 Biowin2 (Non-Linear Model) : 0.1439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8509 (months ) Biowin4 (Primary Survey Model) : 2.8739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3656 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7214 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7768 BioHC Half-Life (days) : 598.1003 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000284 Pa (2.13E-006 mm Hg) Log Koa (Koawin est ): 11.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.276 Mackay model : 0.458 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.6834 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.129 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.112E+007 Log Koc: 7.709 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 = 0.500 (BCF = 3.162) log Kow used: 11.36 (estimated) Volatilization from Water: Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.286 hours Half-Life from Model Lake : 188.1 hours (7.838 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.0106 1.06 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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