- Double-bond stereo
Allyl (2E)-3-phenylacrylate
C=CCOC(=O)/C=C/c1ccccc1
InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+
KCMITHMNVLRGJU-CMDGGOBGSA-N
CSID:556709, http://www.chemspider.com/Chemical-Structure.556709.html (accessed 22:26, Apr 19, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.90 (Adapted Stein & Brown method) Melting Pt (deg C): 29.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-005 (Modified Grain method) MP (exp database): 268 dec deg C Subcooled liquid VP: 0.00813 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): 92.3 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-006 atm-m3/mole Group Method: 1.12E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.669E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -3.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9602 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9454 (weeks ) Biowin4 (Primary Survey Model) : 3.8100 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6173 Biowin6 (MITI Non-Linear Model): 0.6706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4073 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): 1.08 Pa (0.00813 mm Hg) Log Koa (Koawin est ): 6.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E-006 Octanol/air (Koa) model: 1.75E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0001 Mackay model : 0.000221 Octanol/air (Koa) model: 0.00014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3676 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.0276 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.467 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.9 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec Kb Half-Life at pH 8: 246.821 days Kb Half-Life at pH 7: 6.758 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.766 (BCF = 58.37) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.12E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 718.6 hours (29.94 days) Half-Life from Model Lake : 7954 hours (331.4 days) Removal In Wastewater Treatment: Total removal: 7.86 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.65 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.354 3.65 1000 Water 24.9 360 1000 Soil 74.2 720 1000 Sediment 0.608 3.24e+003 0 Persistence Time: 465 hr
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