- Double-bond stereo
(1Z,3Z,7E,9E,13E,15Z)-Tetracyclo[14.2.2.2~4,7~.2~10,13~]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
c1cc2ccc1ccc3ccc(cc3)ccc4ccc(cc4)cc2
InChI=1S/C24H18/c1-2-20-4-3-19(1)13-14-21-5-7-23(8-6-21)17-18-24-11-9-22(10-12-24)16-15-20/h1-18H/b14-13-,16-15-,18-17-,19-13-,20-15-,21-14-,22-16-,23-17-,24-18-
WZNVKQUTXXVJJQ-RMMYZRQASA-N
CSID:545329, http://www.chemspider.com/Chemical-Structure.545329.html (accessed 12:04, Mar 28, 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) = 8.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.25 (Adapted Stein & Brown method) Melting Pt (deg C): 156.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-007 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 0.0001443 log Kow used: 8.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00040588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.811E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6017 Biowin2 (Non-Linear Model) : 0.2071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5220 (weeks-months) Biowin4 (Primary Survey Model) : 3.4057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0818 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5172 BioHC Half-Life (days) : 32.9039 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000611 Pa (4.58E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00491 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.282 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 500.6478 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.382 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.870000 E-17 cm3/molecule-sec Half-Life = 0.146 Days (at 7E11 mol/cm3) Half-Life = 3.495 Hrs Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.384E+006 Log Koc: 6.923 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 = 2.600 (BCF = 398.3) log Kow used: 8.61 (estimated) Volatilization from Water: Henry LC: 0.000581 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.55 hours Half-Life from Model Lake : 185.5 hours (7.729 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 0.00689 0.447 1000 Water 1.91 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.09e+003 hr
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