Propylbenzene
CCCc1ccccc1
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
ODLMAHJVESYWTB-UHFFFAOYSA-N
CSID:7385, http://www.chemspider.com/Chemical-Structure.7385.html (accessed 01:02, Dec 9, 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) = 3.52 Log Kow (Exper. database match) = 3.69 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.98 (Adapted Stein & Brown method) Melting Pt (deg C): -34.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61 (Mean VP of Antoine & Grain methods) MP (exp database): -99.5 deg C BP (exp database): 159.2 deg C VP (exp database): 3.42E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 70.73 log Kow used: 3.69 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 52.2 mg/L (25 deg C) Exper. Ref: TEWARI,YB ET AL (1982A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.823 mg/L Wat Sol (Exper. database match) = 52.20 Exper. Ref: TEWARI,YB ET AL (1982A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-002 atm-m3/mole Group Method: 1.25E-002 atm-m3/mole Exper Database: 1.05E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.836E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (exp database) Log Kaw used: -0.367 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.057 Log Koa (experimental database): 4.090 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8731 Biowin2 (Non-Linear Model) : 0.9754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8807 (weeks ) Biowin4 (Primary Survey Model) : 3.6107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3898 Biowin6 (MITI Non-Linear Model): 0.4952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4017 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7627 BioHC Half-Life (days) : 5.7897 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 456 Pa (3.42 mm Hg) Log Koa (Exp database): 4.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E-009 Octanol/air (Koa) model: 3.02E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.38E-007 Mackay model : 5.26E-007 Octanol/air (Koa) model: 2.42E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3100 E-12 cm3/molecule-sec Half-Life = 1.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.82E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 2.141 (BCF = 138.5) log Kow used: 3.69 (expkow database) Volatilization from Water: Henry LC: 0.0105 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.18 hours Half-Life from Model Lake : 104.8 hours (4.367 days) Removal In Wastewater Treatment: Total removal: 82.26 percent Total biodegradation: 0.08 percent Total sludge adsorption: 11.63 percent Total to Air: 70.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.05 42.8 1000 Water 22.9 360 1000 Soil 66.5 720 1000 Sediment 1.51 3.24e+003 0 Persistence Time: 271 hr
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