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1,2,4-Trimethyl-1,3-cyclopentadiene
C1=C(/C)CC(=C1C)\C
InChI=1S/C8H12/c1-6-4-7(2)8(3)5-6/h4H,5H2,1-3H3
VUUBHKAISCUGQO-UHFFFAOYSA-N
CSID:9204954, http://www.chemspider.com/Chemical-Structure.9204954.html (accessed 10:40, Aug 4, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.77 (Adapted Stein & Brown method) Melting Pt (deg C): -37.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.07 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 339.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-001 atm-m3/mole Group Method: 1.51E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.445E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: 1.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.8134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9601 (weeks ) Biowin4 (Primary Survey Model) : 3.6917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4174 Biowin6 (MITI Non-Linear Model): 0.4319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4038 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2813 BioHC Half-Life (days) : 1.9110 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.23E+003 Pa (9.26 mm Hg) Log Koa (Koawin est ): 2.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-009 Octanol/air (Koa) model: 1.95E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.78E-008 Mackay model : 1.94E-007 Octanol/air (Koa) model: 1.56E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.0058 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.926 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.1 Log Koc: 2.590 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 = 2.300 (BCF = 199.6) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 0.0151 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.102 hours Half-Life from Model Lake : 99.23 hours (4.135 days) Removal In Wastewater Treatment: Total removal: 87.41 percent Total biodegradation: 0.09 percent Total sludge adsorption: 16.33 percent Total to Air: 70.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00943 0.0267 1000 Water 23.9 360 1000 Soil 73.6 720 1000 Sediment 2.45 3.24e+003 0 Persistence Time: 259 hr
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