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1-(1,3-Decadiyn-1-yl)-3-hexyl-5-(1-octyn-1-yl)benzene
CCCCCCC#CC#Cc1cc(cc(c1)C#CCCCCCC)CCCCCC
InChI=1S/C30H42/c1-4-7-10-13-15-16-18-21-24-30-26-28(22-19-12-9-6-3)25-29(27-30)23-20-17-14-11-8-5-2/h25-27H,4-15,17,19,22H2,1-3H3
BUMXRXLOODODIU-UHFFFAOYSA-N
CSID:9265859, http://www.chemspider.com/Chemical-Structure.9265859.html (accessed 03:33, 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) = 12.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.19 (Adapted Stein & Brown method) Melting Pt (deg C): 208.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-010 (Modified Grain method) Subcooled liquid VP: 4.86E-008 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): 8.618e-008 log Kow used: 12.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0267e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.424E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.34 (KowWin est) Log Kaw used: -0.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9358 Biowin2 (Non-Linear Model) : 0.9677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1295 (weeks ) Biowin4 (Primary Survey Model) : 4.0055 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1762 Biowin6 (MITI Non-Linear Model): 0.0578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4000 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3482 BioHC Half-Life (days) : 22.2958 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.48E-006 Pa (4.86E-008 mm Hg) Log Koa (Koawin est ): 12.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.463 Octanol/air (Koa) model: 1.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.4841 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.075000 E-17 cm3/molecule-sec Half-Life = 15.280 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.093E+008 Log Koc: 8.490 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 = 0.500 (BCF = 3.162) log Kow used: 12.34 (estimated) Volatilization from Water: Henry LC: 0.00715 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.212 hours Half-Life from Model Lake : 192.4 hours (8.016 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0727 2.15 1000 Water 3.68 360 1000 Soil 29.2 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.27e+003 hr
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