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- Double-bond stereo
Ethyl (2Z,4E,6Z,8E)-8-(3,4-dihydro-1(2H)-naphthalenylidene)-3,7-dimethyl-2,4,6-octatrienoate
O=C(OCC)\C=C(/C=C/C=C(\C=C2\c1c(cccc1)CCC2)C)C
InChI=1S/C22H26O2/c1-4-24-22(23)16-18(3)10-7-9-17(2)15-20-13-8-12-19-11-5-6-14-21(19)20/h5-7,9-11,14-16H,4,8,12-13H2,1-3H3/b10-7+,17-9-,18-16-,20-15+
MHDNROXISMPMDB-HQRXOFCNSA-N
CSID:8909963, http://www.chemspider.com/Chemical-Structure.8909963.html (accessed 15:04, Jun 14, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.67 (Adapted Stein & Brown method) Melting Pt (deg C): 128.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-007 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 0.002324 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.631E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -2.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8229 Biowin2 (Non-Linear Model) : 0.9563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5520 (weeks-months) Biowin4 (Primary Survey Model) : 3.5429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1948 Biowin6 (MITI Non-Linear Model): 0.0533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3159 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): 0.000609 Pa (4.57E-006 mm Hg) Log Koa (Koawin est ): 10.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00492 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.283 Octanol/air (Koa) model: 0.478 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.7245 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.766 Min Ozone Reaction: OVERALL Ozone Rate Constant = 415.935028 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.968 Min Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.024E+005 Log Koc: 5.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.827 (BCF = 6713) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 2.75E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 40.06 hours (1.669 days) Half-Life from Model Lake : 587.6 hours (24.48 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.000963 0.0616 1000 Water 1.95 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.07e+003 hr
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