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4-(4-Propylcyclohexyl)phenyl 3-(4-heptylphenyl)acrylate
CCCCCCCc1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C3CCC(CC3)CCC
InChI=1S/C31H42O2/c1-3-5-6-7-8-10-26-11-13-27(14-12-26)17-24-31(32)33-30-22-20-29(21-23-30)28-18-15-25(9-4-2)16-19-28/h11-14,17,20-25,28H,3-10,15-16,18-19H2,1-2H3
JDKKJJASNKWCRM-UHFFFAOYSA-N
CSID:2349605, http://www.chemspider.com/Chemical-Structure.2349605.html (accessed 15:03, May 4, 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) = 11.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.66 (Adapted Stein & Brown method) Melting Pt (deg C): 210.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-011 (Modified Grain method) Subcooled liquid VP: 7.3E-009 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): 3.609e-007 log Kow used: 11.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4668e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.28 (KowWin est) Log Kaw used: -2.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9268 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5009 (weeks-months) Biowin4 (Primary Survey Model) : 3.5643 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1778 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8413 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): 9.73E-007 Pa (7.3E-009 mm Hg) Log Koa (Koawin est ): 14.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08 Octanol/air (Koa) model: 26.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.7365 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 53.3965 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.404 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.205E+007 Log Koc: 7.914 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.500E-002 L/mol-sec Kb Half-Life at pH 8: 123.419 days Kb Half-Life at pH 7: 3.379 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.28 (estimated) Volatilization from Water: Henry LC: 4.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 30.67 hours (1.278 days) Half-Life from Model Lake : 511.8 hours (21.32 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0506 4.24 1000 Water 1.84 900 1000 Soil 30.2 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 3.24e+003 hr
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