Try beta.chemspider
4,5-Dihydropyrene
c1cc2ccc3cccc4c3c2c(c1)CC4
InChI=1S/C16H12/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-7,9H,8,10H2
WPCIUCNVWJNRCD-UHFFFAOYSA-N
CSID:21629, http://www.chemspider.com/Chemical-Structure.21629.html (accessed 15:13, Jun 16, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.77 (Adapted Stein & Brown method) Melting Pt (deg C): 113.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method) Subcooled liquid VP: 9.63E-005 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): 0.09113 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-005 atm-m3/mole Group Method: 4.06E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.805E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -2.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7596 Biowin2 (Non-Linear Model) : 0.7794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5981 (weeks-months) Biowin4 (Primary Survey Model) : 3.4160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0588 Biowin6 (MITI Non-Linear Model): 0.0654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6346 BioHC Half-Life (days) : 431.1687 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0128 Pa (9.63E-005 mm Hg) Log Koa (Koawin est ): 8.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000234 Octanol/air (Koa) model: 4.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00837 Mackay model : 0.0183 Octanol/air (Koa) model: 0.00371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.6530 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.941E+004 Log Koc: 4.841 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 = 3.402 (BCF = 2523) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 4.06E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 207.6 hours (8.649 days) Half-Life from Model Lake : 2384 hours (99.34 days) Removal In Wastewater Treatment: Total removal: 85.73 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.162 6.16 1000 Water 8.66 900 1000 Soil 51.5 1.8e+003 1000 Sediment 39.6 8.1e+003 0 Persistence Time: 1.69e+003 hr
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