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4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
CC1(C2CC=C(C1C2)[CH2])C
InChI=1S/C10H15/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,1,5-6H2,2-3H3
PVZJSTMYGMWVOX-UHFFFAOYSA-N
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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) = 4.27 Log Kow (Exper. database match) = 4.83 Exper. Ref: Li,J & Perdue,EM (1995) Log Kow (Exper. database match) = 4.48 Exper. Ref: Griffin,S et al. (1999) Log Kow (Exper. database match) = 4.44 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.25 (Adapted Stein & Brown method) Melting Pt (deg C): -13.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02 (Mean VP of Antoine & Grain methods) MP (exp database): -62 deg C BP (exp database): 155.5 deg C VP (exp database): 4.75E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.071 log Kow used: 4.44 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.49 mg/L (25 deg C) Exper. Ref: LI,J & PERDUE,EM (1995) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4834 mg/L Wat Sol (Exper. database match) = 2.49 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 : 1.07E-001 atm-m3/mole Group Method: Incomplete Exper Database: 2.94E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.770E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (exp database) Log Kaw used: 1.080 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4988 Biowin2 (Non-Linear Model) : 0.3432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4462 Biowin6 (MITI Non-Linear Model): 0.3302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0285 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.6807 BioHC Half-Life (days) : 47.9347 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 633 Pa (4.75 mm Hg) Log Koa (Koawin est ): 3.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74E-009 Octanol/air (Koa) model: 5.62E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.71E-007 Mackay model : 3.79E-007 Octanol/air (Koa) model: 4.5E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.7477 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.414 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.75E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1204 Log Koc: 3.081 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 = 2.719 (BCF = 523.4) log Kow used: 4.44 (expkow database) Volatilization from Water: Henry LC: 0.294 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.193 hours Half-Life from Model Lake : 110.9 hours (4.62 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.34 percent Total biodegradation: 0.11 percent Total sludge adsorption: 31.63 percent Total to Air: 67.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.13 1.94 1000 Water 38.7 900 1000 Soil 34.9 1.8e+003 1000 Sediment 25.3 8.1e+003 0 Persistence Time: 201 hr
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