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- Double-bond stereo
(2Z,8Z,16Z,22Z)-Tricyclo[22.4.2.2~10,15~]dotriaconta-1(29),2,8,10(32),11,13,15(31),16,22,24(30),25,27-dodecaene-4,6,18,20-tetrayne
C\1#CC#C\C=C/C=3/C=C\C=C/C(/C=C\C#CC#C/C=C\C=2/C=C\C=CC(/C=C/1)=C\C=2)=C\C=3
InChI=1S/C32H20/c1-2-6-10-18-30-22-15-16-24-32(28-27-30)20-12-8-4-3-7-11-19-31-23-14-13-21-29(25-26-31)17-9-5-1/h9-28H/b14-13-,16-15+,17-9-,18-10-,19-11-,20-12-,21-13-,22-15-,23-14-,24-16-,26-25-,28-27-,29-17+,29-21-,29-25-,30-18-,30-22-,30-27+,31-19+,31-23-,31-26-,32-20+,32-24-,32-28-
VTOQXDYYIUQQCV-QXCZXKRHSA-N
CSID:9490650, http://www.chemspider.com/Chemical-Structure.9490650.html (accessed 23:53, Jun 15, 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) = 10.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.54 (Adapted Stein & Brown method) Melting Pt (deg C): 237.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 1.085e-006 log Kow used: 10.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5217e-006 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]: 1.060E-005 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) : 0.5550 Biowin2 (Non-Linear Model) : 0.0609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3052 (weeks-months) Biowin4 (Primary Survey Model) : 3.2641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3613 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5214 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9725 BioHC Half-Life (days) : 9.3874 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.68E-007 Pa (4.26E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 672.4158 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.453 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.422000 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.706 Hrs 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 : 1.194E+009 Log Koc: 9.077 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: 10.40 (estimated) Volatilization from Water: Henry LC: 1.06E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 113.2 hours (4.716 days) Half-Life from Model Lake : 1403 hours (58.47 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 0.00525 0.346 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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