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1-(Allyloxy)-4-(2,4,4-trimethyl-2-pentanyl)benzene
CC(C)(C)CC(C)(C)c1ccc(cc1)OCC=C
InChI=1S/C17H26O/c1-7-12-18-15-10-8-14(9-11-15)17(5,6)13-16(2,3)4/h7-11H,1,12-13H2,2-6H3
JJKBEXZXMQRNOU-UHFFFAOYSA-N
CSID:3561567, http://www.chemspider.com/Chemical-Structure.3561567.html (accessed 16:23, Apr 29, 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): 295.93 (Adapted Stein & Brown method) Melting Pt (deg C): 65.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.001 (Modified Grain method) Subcooled liquid VP: 0.00242 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): 0.04864 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-003 atm-m3/mole Group Method: 6.29E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.666E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -0.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3943 Biowin2 (Non-Linear Model) : 0.1560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1723 (months ) Biowin4 (Primary Survey Model) : 3.2625 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4619 Biowin6 (MITI Non-Linear Model): 0.2800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6025 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): 0.323 Pa (0.00242 mm Hg) Log Koa (Koawin est ): 7.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-006 Octanol/air (Koa) model: 8.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000336 Mackay model : 0.000743 Octanol/air (Koa) model: 0.000684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0445 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.138 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): 0.000539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.312E+004 Log Koc: 4.364 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 = 4.446 (BCF = 2.789e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 0.0629 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.616 hours Half-Life from Model Lake : 149.3 hours (6.219 days) Removal In Wastewater Treatment: Total removal: 94.88 percent Total biodegradation: 0.66 percent Total sludge adsorption: 86.37 percent Total to Air: 7.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0469 3.6 1000 Water 1.71 1.44e+003 1000 Soil 33.7 2.88e+003 1000 Sediment 64.5 1.3e+004 0 Persistence Time: 4.02e+003 hr
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