Pentacene
c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
SLIUAWYAILUBJU-UHFFFAOYSA-N
CSID:8347, http://www.chemspider.com/Chemical-Structure.8347.html (accessed 16:47, May 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.70 Log Kow (Exper. database match) = 7.11 Exper. Ref: De Voogt,P et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.09 (Adapted Stein & Brown method) Melting Pt (deg C): 180.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-010 (Modified Grain method) MP (exp database): 257 deg C Subcooled liquid VP: 1.55E-007 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): 0.001077 log Kow used: 7.11 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: 1.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.547E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (exp database) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0423 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7847 (months ) Biowin4 (Primary Survey Model) : 2.7439 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0009 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7088 BioHC Half-Life (days) : 511.4459 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 11.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 0.927 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): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.516E+006 Log Koc: 6.401 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 = 4.659 (BCF = 4.564e+004) log Kow used: 7.11 (expkow database) Volatilization from Water: Henry LC: 1.23E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7943 hours (331 days) Half-Life from Model Lake : 8.679E+004 hours (3616 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.0394 5.13 1000 Water 1.48 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.84e+003 hr
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