1,1'-(1,1-Butanediyl)dibenzene
CCCC(c1ccccc1)c2ccccc2
InChI=1S/C16H18/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
SZFDQMKAGLCYPA-UHFFFAOYSA-N
CSID:62952, http://www.chemspider.com/Chemical-Structure.62952.html (accessed 08:39, Sep 22, 2023)
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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.94 (Adapted Stein & Brown method) Melting Pt (deg C): 42.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00373 (Modified Grain method) MP (exp database): 27 deg C BP (exp database): 287 deg C Subcooled liquid VP: 0.00388 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): 1.603 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.439E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -1.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9583 Biowin2 (Non-Linear Model) : 0.9852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months) Biowin4 (Primary Survey Model) : 3.4855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2581 Biowin6 (MITI Non-Linear Model): 0.2308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2092 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3827 BioHC Half-Life (days) : 24.1376 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.517 Pa (0.00388 mm Hg) Log Koa (Koawin est ): 6.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-006 Octanol/air (Koa) model: 7.23E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000209 Mackay model : 0.000464 Octanol/air (Koa) model: 5.78E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3672 E-12 cm3/molecule-sec Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.792E+004 Log Koc: 4.832 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 = 3.252 (BCF = 1785) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 0.00112 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.238 hours Half-Life from Model Lake : 146 hours (6.084 days) Removal In Wastewater Treatment: Total removal: 83.45 percent Total biodegradation: 0.64 percent Total sludge adsorption: 77.35 percent Total to Air: 5.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.839 17.9 1000 Water 6.98 900 1000 Soil 71.1 1.8e+003 1000 Sediment 21.1 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight