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1-Ethyl-4-isopropylbenzene
CCc1ccc(cc1)C(C)C
InChI=1S/C11H16/c1-4-10-5-7-11(8-6-10)9(2)3/h5-9H,4H2,1-3H3
GUUDUUDWUWUTPD-UHFFFAOYSA-N
CSID:19024, http://www.chemspider.com/Chemical-Structure.19024.html (accessed 01:51, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method) Melting Pt (deg C): -16.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.427 (Mean VP of Antoine & Grain methods) MP (exp database): <-20 deg C BP (exp database): 196.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.36 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-002 atm-m3/mole Group Method: 2.03E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.332E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -0.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7863 Biowin2 (Non-Linear Model) : 0.8867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7219 (weeks-months) Biowin4 (Primary Survey Model) : 3.4968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2398 Biowin6 (MITI Non-Linear Model): 0.2540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0125 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0656 BioHC Half-Life (days) : 11.6314 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 52 Pa (0.39 mm Hg) Log Koa (Koawin est ): 4.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E-008 Octanol/air (Koa) model: 1.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.08E-006 Mackay model : 4.62E-006 Octanol/air (Koa) model: 9.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2063 E-12 cm3/molecule-sec Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.942 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2557 Log Koc: 3.408 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 = 2.755 (BCF = 569.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.0203 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.278 hours Half-Life from Model Lake : 116 hours (4.835 days) Removal In Wastewater Treatment: Total removal: 92.17 percent Total biodegradation: 0.18 percent Total sludge adsorption: 36.87 percent Total to Air: 55.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.86 27.9 1000 Water 11.8 900 1000 Soil 76.6 1.8e+003 1000 Sediment 8.67 8.1e+003 0 Persistence Time: 662 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method) Melting Pt (deg C): -16.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.427 (Mean VP of Antoine & Grain methods) MP (exp database): <-20 deg C BP (exp database): 196.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.36 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-002 atm-m3/mole Group Method: 2.03E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.332E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -0.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7863 Biowin2 (Non-Linear Model) : 0.8867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7219 (weeks-months) Biowin4 (Primary Survey Model) : 3.4968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2398 Biowin6 (MITI Non-Linear Model): 0.2540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0125 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0656 BioHC Half-Life (days) : 11.6314 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 52 Pa (0.39 mm Hg) Log Koa (Koawin est ): 4.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E-008 Octanol/air (Koa) model: 1.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.08E-006 Mackay model : 4.62E-006 Octanol/air (Koa) model: 9.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2063 E-12 cm3/molecule-sec Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.942 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2557 Log Koc: 3.408 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 = 2.755 (BCF = 569.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.0203 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.278 hours Half-Life from Model Lake : 116 hours (4.835 days) Removal In Wastewater Treatment: Total removal: 92.17 percent Total biodegradation: 0.18 percent Total sludge adsorption: 36.87 percent Total to Air: 55.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.86 27.9 1000 Water 11.8 900 1000 Soil 76.6 1.8e+003 1000 Sediment 8.67 8.1e+003 0 Persistence Time: 662 hr
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