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Ethyl cyano(cyclododecylidene)acetate
CCOC(=O)C(=C1CCCCCCCCCCC1)C#N
InChI=1S/C17H27NO2/c1-2-20-17(19)16(14-18)15-12-10-8-6-4-3-5-7-9-11-13-15/h2-13H2,1H3
PUXXCCVIRBIRJV-UHFFFAOYSA-N
CSID:2833045, http://www.chemspider.com/Chemical-Structure.2833045.html (accessed 14:55, Apr 26, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.63 (Adapted Stein & Brown method) Melting Pt (deg C): 106.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-006 (Modified Grain method) Subcooled liquid VP: 1.85E-005 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): 0.01761 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.032E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -3.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0967 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6440 (weeks-months) Biowin4 (Primary Survey Model) : 3.6113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5691 Biowin6 (MITI Non-Linear Model): 0.5617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3658 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 10.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.00759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8368 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.620 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec Half-Life = 3.100 Days (at 7E11 mol/cm3) Half-Life = 74.398 Hrs Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6286 Log Koc: 3.798 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.447 (BCF = 2.8e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 3.79E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 259 hours (10.79 days) Half-Life from Model Lake : 2965 hours (123.5 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.136 9.77 1000 Water 2.41 900 1000 Soil 30 1.8e+003 1000 Sediment 67.4 8.1e+003 0 Persistence Time: 2.95e+003 hr
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