Perylene
c1cc2cccc3c2c(c1)c4cccc5c4c3ccc5
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
CSHWQDPOILHKBI-UHFFFAOYSA-N
CSID:8788, http://www.chemspider.com/Chemical-Structure.8788.html (accessed 02:42, Sep 22, 2023)
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) = 6.11 Log Kow (Exper. database match) = 6.25 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.75 (Adapted Stein & Brown method) Melting Pt (deg C): 169.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) MP (exp database): 274 deg C VP (exp database): 5.25E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.52E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.008195 log Kow used: 6.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020006 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-007 atm-m3/mole Group Method: 2.03E-007 atm-m3/mole Exper Database: 3.65E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.429E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (exp database) Log Kaw used: -3.826 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0299 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8422 (months ) Biowin4 (Primary Survey Model) : 2.7815 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0601 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6249 BioHC Half-Life (days) : 421.6084 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000203 Pa (1.52E-006 mm Hg) Log Koa (Koawin est ): 10.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0148 Octanol/air (Koa) model: 0.00292 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.348 Mackay model : 0.542 Octanol/air (Koa) model: 0.19 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.031E+005 Log Koc: 5.905 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 = 4.112 (BCF = 1.296e+004) log Kow used: 6.25 (expkow database) Volatilization from Water: Henry LC: 3.65E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 256.4 hours (10.68 days) Half-Life from Model Lake : 2930 hours (122.1 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0447 5.13 1000 Water 2.27 1.44e+003 1000 Soil 36.9 2.88e+003 1000 Sediment 60.8 1.3e+004 0 Persistence Time: 4.31e+003 hr
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