1,4-Diisopropyl-1,4-cyclohexadiene
CC(C)C1=CCC(=CC1)C(C)C
InChI=1S/C12H20/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5,8-10H,6-7H2,1-4H3
PHQGCMVBXNSXJE-UHFFFAOYSA-N
CSID:3781371, http://www.chemspider.com/Chemical-Structure.3781371.html (accessed 11:42, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.18 (Adapted Stein & Brown method) Melting Pt (deg C): -18.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.564 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2799 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: 1.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6693 Biowin2 (Non-Linear Model) : 0.6628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8361 (weeks ) Biowin4 (Primary Survey Model) : 3.6107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1755 Biowin6 (MITI Non-Linear Model): 0.1408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2010 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8485 BioHC Half-Life (days) : 7.0546 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 69.1 Pa (0.518 mm Hg) Log Koa (Koawin est ): 4.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E-008 Octanol/air (Koa) model: 3.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-006 Mackay model : 3.47E-006 Octanol/air (Koa) model: 2.78E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.2171 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4036 Log Koc: 3.606 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 = 3.656 (BCF = 4533) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 0.79 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309 hours Half-Life from Model Lake : 121.8 hours (5.073 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.67 percent Total biodegradation: 0.19 percent Total sludge adsorption: 57.85 percent Total to Air: 41.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.044 0.261 1000 Water 11.4 360 1000 Soil 39.8 720 1000 Sediment 48.7 3.24e+003 0 Persistence Time: 499 hr
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