Try beta.chemspider
- Double-bond stereo
(2Z,4Z)-2,4-Hexadiene-3,4-diyldi-4,1-phenylene diacetate
C/C=C(\C(=C/C)\c1ccc(cc1)OC(=O)C)/c2ccc(cc2)OC(=O)C
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5-,22-6-
YWLLGDVBTLPARJ-CMDWGMEOSA-N
CSID:4512887, http://www.chemspider.com/Chemical-Structure.4512887.html (accessed 15:08, Jun 16, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.07 (Adapted Stein & Brown method) Melting Pt (deg C): 71.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-007 (Modified Grain method) Subcooled liquid VP: 2.27E-006 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): 0.1058 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.613E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -5.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9291 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7052 (weeks-months) Biowin4 (Primary Survey Model) : 3.8001 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4369 Biowin6 (MITI Non-Linear Model): 0.1677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0490 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): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 11.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 0.0411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 0.767 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.1375 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.156 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.165E+004 Log Koc: 4.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.139E+000 L/mol-sec Kb Half-Life at pH 8: 1.938 days Kb Half-Life at pH 7: 19.380 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.596 (BCF = 3947) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 5.55E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+004 hours (822.9 days) Half-Life from Model Lake : 2.156E+005 hours (8984 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.000136 0.00555 1000 Water 6.64 900 1000 Soil 44 1.8e+003 1000 Sediment 49.3 8.1e+003 0 Persistence Time: 1.97e+003 hr
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