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1,3-Cyclohexadien-1-ylbenzene
c1ccc(cc1)C2=CC=CCC2
InChI=1S/C12H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-5,7-9H,6,10H2
WABIKPGZJAHEHK-UHFFFAOYSA-N
CSID:516072, http://www.chemspider.com/Chemical-Structure.516072.html (accessed 18:37, Apr 25, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.11 (Adapted Stein & Brown method) Melting Pt (deg C): 16.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0335 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.03 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.866E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -0.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.9302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8759 (weeks ) Biowin4 (Primary Survey Model) : 3.6272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3465 Biowin6 (MITI Non-Linear Model): 0.3047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1165 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7734 BioHC Half-Life (days) : 5.9341 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.33 Pa (0.0325 mm Hg) Log Koa (Koawin est ): 5.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E-007 Octanol/air (Koa) model: 5.14E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.5E-005 Mackay model : 5.54E-005 Octanol/air (Koa) model: 4.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.1308 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.670013 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min Fraction sorbed to airborne particulates (phi): 4.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6250 Log Koc: 3.796 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 = 2.772 (BCF = 592.1) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 0.00378 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.469 hours Half-Life from Model Lake : 120.8 hours (5.035 days) Removal In Wastewater Treatment: Total removal: 76.87 percent Total biodegradation: 0.33 percent Total sludge adsorption: 45.51 percent Total to Air: 31.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0109 0.0638 1000 Water 15.1 360 1000 Soil 79 720 1000 Sediment 5.89 3.24e+003 0 Persistence Time: 417 hr
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