2-Pentanylbenzene
CCCC(C)c1ccccc1
InChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
LTHAIAJHDPJXLG-UHFFFAOYSA-N
CSID:16661, http://www.chemspider.com/Chemical-Structure.16661.html (accessed 23:32, Apr 19, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method) Melting Pt (deg C): -22.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods) MP (exp database): -70 deg C BP (exp database): 200 deg C VP (exp database): 6.16E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.69 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-002 atm-m3/mole Group Method: 2.45E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.549E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -0.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8597 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8187 (weeks ) Biowin4 (Primary Survey Model) : 3.5702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4021 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3886 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1598 BioHC Half-Life (days) : 14.4493 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 82.1 Pa (0.616 mm Hg) Log Koa (Koawin est ): 4.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E-008 Octanol/air (Koa) model: 8.73E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-006 Mackay model : 2.92E-006 Octanol/air (Koa) model: 6.98E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9086 E-12 cm3/molecule-sec Half-Life = 1.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.954 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2912 Log Koc: 3.464 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 = 2.712 (BCF = 515.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.272 hours Half-Life from Model Lake : 116 hours (4.832 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.16 percent Total sludge adsorption: 33.96 percent Total to Air: 59.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.53 25.9 1000 Water 17.7 360 1000 Soil 71.9 720 1000 Sediment 5.81 3.24e+003 0 Persistence Time: 346 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method) Melting Pt (deg C): -22.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods) MP (exp database): -70 deg C BP (exp database): 200 deg C VP (exp database): 6.16E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.69 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-002 atm-m3/mole Group Method: 2.45E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.549E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -0.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8597 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8187 (weeks ) Biowin4 (Primary Survey Model) : 3.5702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4021 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3886 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1598 BioHC Half-Life (days) : 14.4493 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 82.1 Pa (0.616 mm Hg) Log Koa (Koawin est ): 4.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E-008 Octanol/air (Koa) model: 8.73E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.32E-006 Mackay model : 2.92E-006 Octanol/air (Koa) model: 6.98E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9086 E-12 cm3/molecule-sec Half-Life = 1.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.954 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2912 Log Koc: 3.464 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 = 2.712 (BCF = 515.3) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.272 hours Half-Life from Model Lake : 116 hours (4.832 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.16 percent Total sludge adsorption: 33.96 percent Total to Air: 59.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.53 25.9 1000 Water 17.7 360 1000 Soil 71.9 720 1000 Sediment 5.81 3.24e+003 0 Persistence Time: 346 hr
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