2-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl)-2-propanyl acetate
CC1CCC(CC2=C1CCC2C)C(C)(C)OC(=O)C
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3
DRFSOBZVMGLICQ-UHFFFAOYSA-N
CSID:55033, http://www.chemspider.com/Chemical-Structure.55033.html (accessed 02:41, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.16 (Adapted Stein & Brown method) Melting Pt (deg C): 83.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000226 (Modified Grain method) Subcooled liquid VP: 0.000824 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): 0.0908 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.659E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -1.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6119 Biowin2 (Non-Linear Model) : 0.8335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months) Biowin4 (Primary Survey Model) : 3.5418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4749 Biowin6 (MITI Non-Linear Model): 0.2025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2059 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): 0.11 Pa (0.000824 mm Hg) Log Koa (Koawin est ): 7.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-005 Octanol/air (Koa) model: 4.83E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000985 Mackay model : 0.00218 Octanol/air (Koa) model: 0.000386 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8492 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00158 (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 : 1.022E-002 L/mol-sec Kb Half-Life at pH 8: 2.148 years Kb Half-Life at pH 7: 21.483 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.110 (BCF = 1.29e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 0.00221 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.09 hours Half-Life from Model Lake : 159.1 hours (6.631 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.43 percent Total to Air: 0.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00524 0.206 1000 Water 2.97 900 1000 Soil 37.8 1.8e+003 1000 Sediment 59.2 8.1e+003 0 Persistence Time: 2.29e+003 hr
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