2,3-Dimethylbicyclo[2.2.1]hept-2-ene
CC1=C(C2CCC1C2)C
InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
LSIXBBPOJBJQHN-UHFFFAOYSA-N
CSID:10269, http://www.chemspider.com/Chemical-Structure.10269.html (accessed 02:37, Apr 18, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.37 (Adapted Stein & Brown method) Melting Pt (deg C): -24.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79 (Mean VP of Antoine & Grain methods) BP (exp database): 140.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.23 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: 0.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6894 Biowin2 (Non-Linear Model) : 0.7813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9291 (weeks ) Biowin4 (Primary Survey Model) : 3.6714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4335 Biowin6 (MITI Non-Linear Model): 0.3745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3958 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1984 BioHC Half-Life (days) : 15.7916 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 959 Pa (7.19 mm Hg) Log Koa (Koawin est ): 3.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E-009 Octanol/air (Koa) model: 5.5E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.13E-007 Mackay model : 2.5E-007 Octanol/air (Koa) model: 4.4E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.0639 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.115 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.82E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 800.5 Log Koc: 2.903 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 = 2.337 (BCF = 217.5) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 0.0952 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.135 hours Half-Life from Model Lake : 105.1 hours (4.378 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.68 percent Total biodegradation: 0.07 percent Total sludge adsorption: 15.89 percent Total to Air: 81.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.175 0.208 1000 Water 47.3 360 1000 Soil 47.2 720 1000 Sediment 5.29 3.24e+003 0 Persistence Time: 130 hr
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