1-Allyl-4-butylbenzene
CCCCc1ccc(cc1)CC=C
InChI=1S/C13H18/c1-3-5-7-13-10-8-12(6-4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3
IJCHLLYFYYRFAP-UHFFFAOYSA-N
CSID:2038076, http://www.chemspider.com/Chemical-Structure.2038076.html (accessed 06:28, Apr 18, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.35 (Adapted Stein & Brown method) Melting Pt (deg C): 15.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0331 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.416 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.361E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -0.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9627 (weeks ) Biowin4 (Primary Survey Model) : 3.7283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2329 Biowin6 (MITI Non-Linear Model): 0.2124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3551 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9446 BioHC Half-Life (days) : 8.8026 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.28 Pa (0.0321 mm Hg) Log Koa (Koawin est ): 5.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-007 Octanol/air (Koa) model: 7.64E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.53E-005 Mackay model : 5.61E-005 Octanol/air (Koa) model: 6.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.0148 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.468 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.07E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+004 Log Koc: 4.007 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 = 3.463 (BCF = 2905) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 0.0202 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385 hours Half-Life from Model Lake : 125.8 hours (5.242 days) Removal In Wastewater Treatment: Total removal: 94.18 percent Total biodegradation: 0.42 percent Total sludge adsorption: 68.77 percent Total to Air: 24.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.603 5.32 1000 Water 10.6 360 1000 Soil 60.4 720 1000 Sediment 28.3 3.24e+003 0 Persistence Time: 554 hr
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