- Double-bond stereo
2-Propyn-1-yl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate
CC(C)CCCC(C)C/C=C/C(=C/C(=O)OCC#C)/C
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+
FZRBKIRIBLNOAM-WHVZTFIZSA-N
CSID:4939178, http://www.chemspider.com/Chemical-Structure.4939178.html (accessed 14:37, Mar 28, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.78 (Adapted Stein & Brown method) Melting Pt (deg C): 67.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000375 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 115.5 @ 0.04 mm Hg deg C VP (exp database): 7.19E-06 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0524 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5.22 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16408 mg/L Wat Sol (Exper. database match) = 5.22 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.603E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -1.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7901 Biowin2 (Non-Linear Model) : 0.9594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7285 (weeks-months) Biowin4 (Primary Survey Model) : 3.6779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3995 Biowin6 (MITI Non-Linear Model): 0.2897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2673 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): 0.000959 Pa (7.19E-006 mm Hg) Log Koa (Koawin est ): 8.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00313 Octanol/air (Koa) model: 2.8E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.2 Octanol/air (Koa) model: 0.00223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3414 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.225498 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.217 Min Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.188E+004 Log Koc: 4.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.393E-001 L/mol-sec Kb Half-Life at pH 8: 33.518 days Kb Half-Life at pH 7: 335.183 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.264 (BCF = 1.838e+004) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 0.000604 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.308 hours Half-Life from Model Lake : 175.5 hours (7.312 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0133 0.633 1000 Water 2.65 900 1000 Soil 33.8 1.8e+003 1000 Sediment 63.5 8.1e+003 0 Persistence Time: 2.56e+003 hr
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