- Double-bond stereo
(4Z)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
C/C/1=C/CCC(=C)C2CC(C2CC1)(C)C
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-
NPNUFJAVOOONJE-WDZFZDKYSA-N
CSID:4479685, http://www.chemspider.com/Chemical-Structure.4479685.html (accessed 10:55, Dec 1, 2023)
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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.80 (Adapted Stein & Brown method) Melting Pt (deg C): 43.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0312 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 130 @ 19 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05011 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.674E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: 1.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4663 Biowin2 (Non-Linear Model) : 0.1657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3151 Biowin6 (MITI Non-Linear Model): 0.1293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4786 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.9337 BioHC Half-Life (days) : 85.8390 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.12 Pa (0.0309 mm Hg) Log Koa (Koawin est ): 4.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E-007 Octanol/air (Koa) model: 1.74E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.63E-005 Mackay model : 5.82E-005 Octanol/air (Koa) model: 1.39E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.8584 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.229E+004 Log Koc: 4.348 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 = 4.152 (BCF = 1.42e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 0.69 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46 hours Half-Life from Model Lake : 135.8 hours (5.658 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.05 percent Total biodegradation: 0.26 percent Total sludge adsorption: 63.71 percent Total to Air: 35.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000798 0.0233 1000 Water 3.17 900 1000 Soil 30.3 1.8e+003 1000 Sediment 66.5 8.1e+003 0 Persistence Time: 2.08e+003 hr
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