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Decacyclo[18.6.6.6~4,11~.0~2,19~.0~3,12~.0~5,10~.0~13,18~.0~21,26~.0~27,32~.0~33,38~]octatriaconta-2(19),3(12),5,7,9,13,15,17,21,23,25,27,29,31,33,35,37-heptadecaene
c1ccc2c(c1)c3c(c4c2C5c6ccccc6C4c7c5cccc7)C8c9ccccc9C3c1c8cccc1
InChI=1S/C38H24/c1-5-15-25-21(11-1)31-22-12-2-6-16-26(22)33(25)37-35(31)29-19-9-10-20-30(29)36-32-23-13-3-7-17-27(23)34(38(36)37)28-18-8-4-14-24(28)32/h1-20,31-34H
VXZNKAAQWIDZBO-UHFFFAOYSA-N
CSID:4354012, http://www.chemspider.com/Chemical-Structure.4354012.html (accessed 18:46, May 21, 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) = 8.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.69 (Adapted Stein & Brown method) Melting Pt (deg C): 268.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-014 (Modified Grain method) Subcooled liquid VP: 2.12E-011 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): 3.363e-006 log Kow used: 8.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8061e-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 : 3.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.311E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.60 (KowWin est) Log Kaw used: -6.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7374 Biowin2 (Non-Linear Model) : 0.1813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8377 (months ) Biowin4 (Primary Survey Model) : 2.8802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5862 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4715 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.7170 BioHC Half-Life (days) : 52122.9453 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.83E-009 Pa (2.12E-011 mm Hg) Log Koa (Koawin est ): 15.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+003 Octanol/air (Koa) model: 631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.4596 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.490 Min Ozone Reaction: OVERALL Ozone Rate Constant = 59136.480469 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.028 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1E+010 Log Koc: 10.229 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 = 2.622 (BCF = 418.4) log Kow used: 8.60 (estimated) Volatilization from Water: Henry LC: 3.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.387E+005 hours (1.411E+004 days) Half-Life from Model Lake : 3.695E+006 hours (1.539E+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 4.79e-006 0.000465 1000 Water 1.4 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.67e+003 hr
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