2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane
CC1(C2CCC(C2)C1=C)C
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3
CRPUJAZIXJMDBK-UHFFFAOYSA-N
CSID:6364, http://www.chemspider.com/Chemical-Structure.6364.html (accessed 06:55, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.35 Log Kow (Exper. database match) = 4.22 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 150.80 (Adapted Stein & Brown method) Melting Pt (deg C): -15.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78 (Modified Grain method) MP (exp database): 52 deg C BP (exp database): 159 deg C VP (exp database): 2.51E+00 mm Hg at 25 deg C Subcooled liquid VP: 4.64 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.275 log Kow used: 4.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.6 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6192 mg/L Wat Sol (Exper. database match) = 4.60 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.085E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (exp database) Log Kaw used: 0.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.402 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) : 0.4717 Biowin6 (MITI Non-Linear Model): 0.3865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0855 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8597 BioHC Half-Life (days) : 72.3873 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 619 Pa (4.64 mm Hg) Log Koa (Koawin est ): 3.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-009 Octanol/air (Koa) model: 6.19E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.75E-007 Mackay model : 3.88E-007 Octanol/air (Koa) model: 4.96E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8029 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 2.82E-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 = 2.549 (BCF = 354.3) log Kow used: 4.22 (expkow database) Volatilization from Water: Henry LC: 0.161 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195 hours Half-Life from Model Lake : 110.9 hours (4.621 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.72 percent Total biodegradation: 0.09 percent Total sludge adsorption: 24.24 percent Total to Air: 74.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.79 4.74 1000 Water 40.9 900 1000 Soil 40.1 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 190 hr
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