1,3-Diisopropyl-1,3-cyclopentadiene
CC(C)C1=CC(=CC1)C(C)C
InChI=1S/C11H18/c1-8(2)10-5-6-11(7-10)9(3)4/h5,7-9H,6H2,1-4H3
QCEFTGHIXRHYPC-UHFFFAOYSA-N
CSID:497486, http://www.chemspider.com/Chemical-Structure.497486.html (accessed 01:36, Mar 29, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 175.81 (Adapted Stein & Brown method) Melting Pt (deg C): -29.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.8506 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.719E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: 1.297 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6760 Biowin2 (Non-Linear Model) : 0.7058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8671 (weeks ) Biowin4 (Primary Survey Model) : 3.6309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1975 Biowin6 (MITI Non-Linear Model): 0.1624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0810 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7597 BioHC Half-Life (days) : 5.7504 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 195 Pa (1.46 mm Hg) Log Koa (Koawin est ): 3.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E-008 Octanol/air (Koa) model: 1.83E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.57E-007 Mackay model : 1.23E-006 Octanol/air (Koa) model: 1.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.1469 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.045 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): 8.95E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2188 Log Koc: 3.340 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 = 3.278 (BCF = 1898) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 0.485 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252 hours Half-Life from Model Lake : 116.4 hours (4.852 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.62 percent Total biodegradation: 0.16 percent Total sludge adsorption: 51.84 percent Total to Air: 47.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0085 0.0267 1000 Water 19.8 360 1000 Soil 47.7 720 1000 Sediment 32.5 3.24e+003 0 Persistence Time: 301 hr
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