7-Methylbicyclo[4.2.0]octa-1,3,5-triene
CC1Cc2c1cccc2
InChI=1S/C9H10/c1-7-6-8-4-2-3-5-9(7)8/h2-5,7H,6H2,1H3
DIIIHASDQIQOFX-UHFFFAOYSA-N
CSID:500838, http://www.chemspider.com/Chemical-Structure.500838.html (accessed 08:32, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 171.64 (Adapted Stein & Brown method) Melting Pt (deg C): -17.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 129 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-003 atm-m3/mole Group Method: 1.17E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.736E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -0.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8006 Biowin2 (Non-Linear Model) : 0.9231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7883 (weeks ) Biowin4 (Primary Survey Model) : 3.5402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3284 Biowin6 (MITI Non-Linear Model): 0.4383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1716 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0135 BioHC Half-Life (days) : 103.1542 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 175 Pa (1.31 mm Hg) Log Koa (Koawin est ): 4.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-008 Octanol/air (Koa) model: 3.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.2E-007 Mackay model : 1.37E-006 Octanol/air (Koa) model: 3.07E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9875 E-12 cm3/molecule-sec Half-Life = 1.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.369 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 893 Log Koc: 2.951 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 = 1.912 (BCF = 81.74) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.653 hours Half-Life from Model Lake : 109.2 hours (4.55 days) Removal In Wastewater Treatment: Total removal: 38.70 percent Total biodegradation: 0.12 percent Total sludge adsorption: 8.97 percent Total to Air: 29.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.89 36.7 1000 Water 18.1 360 1000 Soil 76.4 720 1000 Sediment 0.643 3.24e+003 0 Persistence Time: 374 hr
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