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- Double-bond stereo
Methyl (2Z,8Z)-2,8-decadiene-4,6-diynoate
C/C=C\C#CC#C/C=C\C(=O)OC
InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9-
GXPDZHWFJLUFGY-RTAKVZRXSA-N
CSID:4477631, http://www.chemspider.com/Chemical-Structure.4477631.html (accessed 23:07, Apr 25, 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) = 2.97 Log Kow (Exper. database match) = 2.45 Exper. Ref: McLachlan,D et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.97 (Adapted Stein & Brown method) Melting Pt (deg C): 77.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0037 (Modified Grain method) Subcooled liquid VP: 0.0117 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): 474.9 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 491.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.786E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -2.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8388 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9544 (weeks ) Biowin4 (Primary Survey Model) : 3.8254 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5632 Biowin6 (MITI Non-Linear Model): 0.5239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5547 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): 1.56 Pa (0.0117 mm Hg) Log Koa (Koawin est ): 5.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E-006 Octanol/air (Koa) model: 5.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.95E-005 Mackay model : 0.000154 Octanol/air (Koa) model: 4.67E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.0056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 172.3436 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.662250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.318500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.730 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.860 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.3 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 2.9E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.99 hours (1.166 days) Half-Life from Model Lake : 416.1 hours (17.34 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 1.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.199 1.55 1000 Water 26.9 360 1000 Soil 72.7 720 1000 Sediment 0.173 3.24e+003 0 Persistence Time: 417 hr
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