Try beta.chemspider
1-Isopropyl-4-methyl-1,4-cyclohexadiene
CC1=CCC(=CC1)C(C)C
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
YKFLAYDHMOASIY-UHFFFAOYSA-N
CSID:7181, http://www.chemspider.com/Chemical-Structure.7181.html (accessed 01:53, Apr 27, 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) = 4.75 Log Kow (Exper. database match) = 4.50 Exper. Ref: Li,J & Perdue,EM (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.36 (Adapted Stein & Brown method) Melting Pt (deg C): -31.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15 (Mean VP of Antoine & Grain methods) MP (exp database): -10 deg C BP (exp database): 183 deg C VP (exp database): 1.09E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.618 log Kow used: 4.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.68 mg/L (22 deg C) Exper. Ref: LI,J & PERDUE,EM (1995) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.034 mg/L Wat Sol (Exper. database match) = 8.68 Exper. Ref: LI,J & PERDUE,EM (1995) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-001 atm-m3/mole Group Method: Incomplete Exper Database: 2.25E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.698E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (exp database) Log Kaw used: -0.036 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.7454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8981 (weeks ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3092 Biowin6 (MITI Non-Linear Model): 0.2852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0444 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6544 BioHC Half-Life (days) : 4.5120 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 145 Pa (1.09 mm Hg) Log Koa (Koawin est ): 4.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-008 Octanol/air (Koa) model: 8.43E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.46E-007 Mackay model : 1.65E-006 Octanol/air (Koa) model: 6.75E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.0786 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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): 1.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1324 Log Koc: 3.122 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 = 2.765 (BCF = 582.1) log Kow used: 4.50 (expkow database) Volatilization from Water: Henry LC: 0.0225 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.221 hours Half-Life from Model Lake : 111.2 hours (4.633 days) Removal In Wastewater Treatment: Total removal: 92.85 percent Total biodegradation: 0.17 percent Total sludge adsorption: 36.95 percent Total to Air: 55.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.134 0.586 1000 Water 17.5 360 1000 Soil 75.7 720 1000 Sediment 6.7 3.24e+003 0 Persistence Time: 350 hr
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