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- 1 of 1 defined stereocentres
3-[(5S)-5-Isopropenyl-2-methyl-1-cyclopenten-1-yl]-2,2-dimethylpropyl propionate
CCC(=O)OCC(C)(C)CC1=C(CC[C@H]1C(=C)C)C
InChI=1S/C17H28O2/c1-7-16(18)19-11-17(5,6)10-15-13(4)8-9-14(15)12(2)3/h14H,2,7-11H2,1,3-6H3/t14-/m0/s1
RWSDULKUTPNPMB-AWEZNQCLSA-N
CSID:5024299, http://www.chemspider.com/Chemical-Structure.5024299.html (accessed 07:29, Apr 29, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.47 (Adapted Stein & Brown method) Melting Pt (deg C): 70.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000414 (Modified Grain method) Subcooled liquid VP: 0.00112 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): 0.03258 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.421E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -0.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.515 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) : 0.5514 Biowin6 (MITI Non-Linear Model): 0.3832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0062 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): 0.149 Pa (0.00112 mm Hg) Log Koa (Koawin est ): 7.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-005 Octanol/air (Koa) model: 8.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000725 Mackay model : 0.0016 Octanol/air (Koa) model: 0.000642 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6171 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 577.912476 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.856 Min Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4656 Log Koc: 3.668 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.374E-002 L/mol-sec Kb Half-Life at pH 8: 237.784 days Kb Half-Life at pH 7: 6.510 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.512 (BCF = 3.25e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 0.0044 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.876 hours Half-Life from Model Lake : 156.8 hours (6.534 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000878 0.0461 1000 Water 2.26 900 1000 Soil 31.4 1.8e+003 1000 Sediment 66.4 8.1e+003 0 Persistence Time: 2.76e+003 hr
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