- Double-bond stereo
(3Z)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-yl acetate
C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1OC(=O)C
InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6-
OCLOVRSVPZPWHE-SDQBBNPISA-N
CSID:4716468, http://www.chemspider.com/Chemical-Structure.4716468.html (accessed 18:00, Mar 28, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.66 (Adapted Stein & Brown method) Melting Pt (deg C): 91.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000173 (Modified Grain method) Subcooled liquid VP: 0.00076 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2388 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.501E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -1.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6129 Biowin2 (Non-Linear Model) : 0.8374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5474 (weeks-months) Biowin4 (Primary Survey Model) : 3.5447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4793 Biowin6 (MITI Non-Linear Model): 0.1849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2269 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.101 Pa (0.00076 mm Hg) Log Koa (Koawin est ): 6.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E-005 Octanol/air (Koa) model: 2.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00107 Mackay model : 0.00236 Octanol/air (Koa) model: 0.000173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.5696 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 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): 0.00172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9969 Log Koc: 3.999 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.742 (BCF = 5521) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.231 hours Half-Life from Model Lake : 160.2 hours (6.674 days) Removal In Wastewater Treatment: Total removal: 91.31 percent Total biodegradation: 0.73 percent Total sludge adsorption: 88.51 percent Total to Air: 2.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0173 0.458 1000 Water 4.38 900 1000 Soil 50.2 1.8e+003 1000 Sediment 45.4 8.1e+003 0 Persistence Time: 1.72e+003 hr
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