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10-(2-Methyl-2-propanyl)-11H-cyclopenta[mno]indeno[1,2,3,4-defg]chrysene
c37c1cccc2c(c6c4c(c12)c3c(c5c4c(ccc5)C6)ccc7)C(C)(C)C
InChI=1S/C27H20/c1-27(2,3)26-19-12-6-11-18-17-10-5-9-16-15-8-4-7-14-13-20(26)24(21(14)15)25(22(16)17)23(18)19/h4-12H,13H2,1-3H3
LVQCMCMWYVMQIU-UHFFFAOYSA-N
CSID:9675889, http://www.chemspider.com/Chemical-Structure.9675889.html (accessed 04:52, Jul 9, 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) = 8.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.93 (Adapted Stein & Brown method) Melting Pt (deg C): 229.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-011 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 1.396e-005 log Kow used: 8.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4505e-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 : 1.37E-007 atm-m3/mole Group Method: 4.15E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.915E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.86 (KowWin est) Log Kaw used: -5.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2030 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3516 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4266 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2255 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7175 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.9786 BioHC Half-Life (days) : 951.8121 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.45E-007 Pa (3.34E-009 mm Hg) Log Koa (Koawin est ): 14.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74 Octanol/air (Koa) model: 31.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0996 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.671E+007 Log Koc: 7.565 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 = 2.255 (BCF = 179.9) log Kow used: 8.86 (estimated) Volatilization from Water: Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.618E+005 hours (1.091E+004 days) Half-Life from Model Lake : 2.857E+006 hours (1.19E+005 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 0.00526 1.28 1000 Water 0.741 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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