1-Methyl-1,3-cyclopentadiene
CC1=CC=CC1
InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3
NFWSQSCIDYBUOU-UHFFFAOYSA-N
CSID:60141, http://www.chemspider.com/Chemical-Structure.60141.html (accessed 07:12, Apr 18, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 91.79 (Adapted Stein & Brown method) Melting Pt (deg C): -73.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 128 (Mean VP of Antoine & Grain methods) BP (exp database): 72.78 deg C VP (exp database): 1.24E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 153.7 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1102.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-002 atm-m3/mole Group Method: 1.17E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.780E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: 0.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7094 Biowin2 (Non-Linear Model) : 0.8666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0221 (weeks ) Biowin4 (Primary Survey Model) : 3.7321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.6350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4159 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4617 BioHC Half-Life (days) : 2.8956 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.65E+004 Pa (124 mm Hg) Log Koa (Koawin est ): 2.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-010 Octanol/air (Koa) model: 3.8E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.55E-009 Mackay model : 1.45E-008 Octanol/air (Koa) model: 3.04E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7338 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.05E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 1.457 (BCF = 28.67) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 0.0117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.9582 hours (57.49 min) Half-Life from Model Lake : 85.51 hours (3.563 days) Removal In Wastewater Treatment: Total removal: 82.31 percent Total biodegradation: 0.04 percent Total sludge adsorption: 2.16 percent Total to Air: 80.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.246 0.228 1000 Water 60 360 1000 Soil 39 720 1000 Sediment 0.696 3.24e+003 0 Persistence Time: 104 hr
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