Try beta.chemspider
[4-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methyl acetate
CC(=CCCC1=CCC(CC1)COC(=O)C)C
InChI=1S/C15H24O2/c1-12(2)5-4-6-14-7-9-15(10-8-14)11-17-13(3)16/h5,7,15H,4,6,8-11H2,1-3H3
HTQLNWONIAXQKC-UHFFFAOYSA-N
CSID:93761, http://www.chemspider.com/Chemical-Structure.93761.html (accessed 00:47, Apr 26, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.21 (Adapted Stein & Brown method) Melting Pt (deg C): 38.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00119 (Modified Grain method) Subcooled liquid VP: 0.00156 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): 0.3369 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-003 atm-m3/mole Group Method: 7.39E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.099E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -0.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8092 Biowin2 (Non-Linear Model) : 0.9766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8171 (weeks ) Biowin4 (Primary Survey Model) : 3.7357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5862 Biowin6 (MITI Non-Linear Model): 0.5331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3796 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.208 Pa (0.00156 mm Hg) Log Koa (Koawin est ): 6.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-005 Octanol/air (Koa) model: 1.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000521 Mackay model : 0.00115 Octanol/air (Koa) model: 0.000111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.5707 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4059 Log Koc: 3.608 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec Kb Half-Life at pH 8: 121.782 days Kb Half-Life at pH 7: 3.334 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.737 (BCF = 5462) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.75 hours Half-Life from Model Lake : 278.9 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 90.83 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.94 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0172 0.26 1000 Water 9.3 360 1000 Soil 43.7 720 1000 Sediment 47 3.24e+003 0 Persistence Time: 792 hr
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