- Charge
4-Propylbenzoate
[O-]C(=O)c1ccc(cc1)CCC
InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)/p-1
ATZHGRNFEFVDDJ-UHFFFAOYSA-M
CSID:5305931, http://www.chemspider.com/Chemical-Structure.5305931.html (accessed 17:36, Mar 28, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Log Kow (Exper. database match) = 3.42 Exper. Ref: Da,YZ et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.00 (Adapted Stein & Brown method) Melting Pt (deg C): 83.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000142 (Modified Grain method) MP (exp database): 142-144 deg C Subcooled liquid VP: 0.00217 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): 78.58 log Kow used: 3.42 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-007 atm-m3/mole Group Method: 1.07E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.904E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (exp database) Log Kaw used: -5.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9009 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8493 (weeks ) Biowin4 (Primary Survey Model) : 3.5500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6276 Biowin6 (MITI Non-Linear Model): 0.7379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5446 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.289 Pa (0.00217 mm Hg) Log Koa (Koawin est ): 8.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-005 Octanol/air (Koa) model: 7.48E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000374 Mackay model : 0.000829 Octanol/air (Koa) model: 0.00595 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7789 E-12 cm3/molecule-sec Half-Life = 2.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.64 Log Koc: 1.922 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 = 0.500 (BCF = 3.162) log Kow used: 3.42 (expkow database) Volatilization from Water: Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7013 hours (292.2 days) Half-Life from Model Lake : 7.661E+004 hours (3192 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.11 53.7 1000 Water 19.2 360 1000 Soil 79 720 1000 Sediment 0.725 3.24e+003 0 Persistence Time: 634 hr
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