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- Double-bond stereo
4-Chloro-2-methylphenyl (2E)-3-(4-isopropylphenyl)acrylate
Cc1cc(ccc1OC(=O)/C=C/c2ccc(cc2)C(C)C)Cl
InChI=1S/C19H19ClO2/c1-13(2)16-7-4-15(5-8-16)6-11-19(21)22-18-10-9-17(20)12-14(18)3/h4-13H,1-3H3/b11-6+
HPUCETZQJZNICQ-IZZDOVSWSA-N
CSID:12114975, http://www.chemspider.com/Chemical-Structure.12114975.html (accessed 00:20, Jul 6, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.31 (Adapted Stein & Brown method) Melting Pt (deg C): 135.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-007 (Modified Grain method) Subcooled liquid VP: 1.21E-005 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): 0.04887 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.010E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -4.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6988 Biowin2 (Non-Linear Model) : 0.8528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2874 (weeks-months) Biowin4 (Primary Survey Model) : 3.3201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2279 Biowin6 (MITI Non-Linear Model): 0.0558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8217 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 10.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 0.0041 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1298 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.7898 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.406 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.038 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): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.451E+004 Log Koc: 4.872 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.443E-001 L/mol-sec Kb Half-Life at pH 8: 32.838 days Kb Half-Life at pH 7: 328.384 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.091 (BCF = 1.232e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 2.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 429.3 hours (17.89 days) Half-Life from Model Lake : 4832 hours (201.3 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.105 6.59 1000 Water 3.28 900 1000 Soil 33.2 1.8e+003 1000 Sediment 63.5 8.1e+003 0 Persistence Time: 2.67e+003 hr
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