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3-Ethynylperylene
C#Cc1ccc2c3cccc4c3c(ccc4)c5c2c1ccc5
InChI=1S/C22H12/c1-2-14-12-13-20-18-10-4-7-15-6-3-9-17(21(15)18)19-11-5-8-16(14)22(19)20/h1,3-13H
VOVKFLKDPQAQIR-UHFFFAOYSA-N
CSID:111672, http://www.chemspider.com/Chemical-Structure.111672.html (accessed 20:26, Apr 26, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.42 (Adapted Stein & Brown method) Melting Pt (deg C): 170.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-008 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 0.009553 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00075559 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]: 3.152E-006 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) : 0.6160 Biowin2 (Non-Linear Model) : 0.2859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1041 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4170 BioHC Half-Life (days) : 26.1200 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000352 Pa (2.64E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00852 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.235 Mackay model : 0.405 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 487.7644 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.789 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.533001 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.611 Hrs Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.566E+006 Log Koc: 6.409 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 = 3.930 (BCF = 8519) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 3.15E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 310.5 hours (12.94 days) Half-Life from Model Lake : 3527 hours (147 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.42 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 0.00855 0.438 1000 Water 4.05 900 1000 Soil 35.5 1.8e+003 1000 Sediment 60.4 8.1e+003 0 Persistence Time: 2.45e+003 hr
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