2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl acetate
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
UAVFEMBKDRODDE-UHFFFAOYSA-N
CSID:8044, http://www.chemspider.com/Chemical-Structure.8044.html (accessed 06:43, Jun 7, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.93 (Adapted Stein & Brown method) Melting Pt (deg C): 74.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000174 (Modified Grain method) Subcooled liquid VP: 0.000514 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): 0.2318 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -1.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.9665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7595 (weeks ) Biowin4 (Primary Survey Model) : 3.6981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3925 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3343 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): 0.0685 Pa (0.000514 mm Hg) Log Koa (Koawin est ): 6.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38E-005 Octanol/air (Koa) model: 1.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00158 Mackay model : 0.00349 Octanol/air (Koa) model: 0.000126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.3428 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.087E+004 Log Koc: 4.036 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 = 3.754 (BCF = 5672) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 0.00229 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.067 hours Half-Life from Model Lake : 158.4 hours (6.599 days) Removal In Wastewater Treatment: Total removal: 91.52 percent Total biodegradation: 0.72 percent Total sludge adsorption: 88.07 percent Total to Air: 2.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0129 0.148 1000 Water 8.21 360 1000 Soil 49 720 1000 Sediment 42.8 3.24e+003 0 Persistence Time: 706 hr
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