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- Double-bond stereo
(1,2,2,3-Tetramethylcyclopentyl)methyl (2E)-3-phenylacrylate
CC1CCC(C1(C)C)(C)COC(=O)/C=C/c2ccccc2
InChI=1S/C19H26O2/c1-15-12-13-19(4,18(15,2)3)14-21-17(20)11-10-16-8-6-5-7-9-16/h5-11,15H,12-14H2,1-4H3/b11-10+
DRXRWHPQFAJDFQ-ZHACJKMWSA-N
CSID:4644817, http://www.chemspider.com/Chemical-Structure.4644817.html (accessed 23:17, Apr 25, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.22 (Adapted Stein & Brown method) Melting Pt (deg C): 109.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-005 (Modified Grain method) Subcooled liquid VP: 0.000117 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): 0.05357 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-005 atm-m3/mole Group Method: 3.46E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.217E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -3.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5456 Biowin2 (Non-Linear Model) : 0.7980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3042 (weeks-months) Biowin4 (Primary Survey Model) : 3.3615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4954 Biowin6 (MITI Non-Linear Model): 0.2709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5594 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): 0.0156 Pa (0.000117 mm Hg) Log Koa (Koawin est ): 9.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000192 Octanol/air (Koa) model: 0.000601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0069 Mackay model : 0.0152 Octanol/air (Koa) model: 0.0459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7675 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.4275 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.622 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.564E+004 Log Koc: 4.552 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.747E-003 L/mol-sec Kb Half-Life at pH 8: 5.861 years Kb Half-Life at pH 7: 58.613 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.204 (BCF = 1.599e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 288.1 hours (12 days) Half-Life from Model Lake : 3285 hours (136.9 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.107 6.83 1000 Water 2.92 900 1000 Soil 31.5 1.8e+003 1000 Sediment 65.4 8.1e+003 0 Persistence Time: 2.77e+003 hr
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