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2,7-Dimethyl-1,7-octadiene-3,5-diyne
CC(=C)C#CC#CC(=C)C
InChI=1S/C10H10/c1-9(2)7-5-6-8-10(3)4/h1,3H2,2,4H3
FQFCHEWSAJOUPA-UHFFFAOYSA-N
CSID:122053, http://www.chemspider.com/Chemical-Structure.122053.html (accessed 19:48, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.50 (Adapted Stein & Brown method) Melting Pt (deg C): 21.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.979 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.166E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: 0.093 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6856 Biowin2 (Non-Linear Model) : 0.7613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9115 (weeks ) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3504 Biowin6 (MITI Non-Linear Model): 0.2535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3828 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2694 BioHC Half-Life (days) : 1.8597 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 157 Pa (1.18 mm Hg) Log Koa (Koawin est ): 4.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-008 Octanol/air (Koa) model: 3.07E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-007 Mackay model : 1.53E-006 Octanol/air (Koa) model: 2.46E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.5820 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.281000 E-17 cm3/molecule-sec Half-Life = 0.502 Days (at 7E11 mol/cm3) Half-Life = 12.058 Hrs Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1211 Log Koc: 3.083 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.530 (BCF = 338.6) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 0.0303 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186 hours Half-Life from Model Lake : 108.6 hours (4.526 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.11 percent Total sludge adsorption: 24.55 percent Total to Air: 69.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.411 1.19 1000 Water 23.4 360 1000 Soil 71.6 720 1000 Sediment 4.52 3.24e+003 0 Persistence Time: 263 hr
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