Propyl benzoate C10H12O2 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.81
 Log Kow (Exper. database match) = 3.01
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)
 MP (exp database): -51.6 deg C
 BP (exp database): 211 deg C
 VP (exp database): 1.36E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 176
 log Kow used: 3.01 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 351 mg/L (25 deg C)
 Exper. Ref: KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 355.31 mg/L
 Wat Sol (Exper. database match) = 351.00
 Exper. Ref: KUHNE,R ET AL. (1995)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.12E-005 atm-m3/mole
 Group Method: 3.46E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.541E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.01 (exp database)
 Log Kaw used: -2.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.612
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9716
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9985 (weeks )
 Biowin4 (Primary Survey Model) : 3.8447 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7077
 Biowin6 (MITI Non-Linear Model): 0.8469
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7214
 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): 18.1 Pa (0.136 mm Hg)
 Log Koa (Koawin est ): 5.612
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-007 
 Octanol/air (Koa) model: 1E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-006 
 Mackay model : 1.32E-005 
 Octanol/air (Koa) model: 8.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7845 E-12 cm3/molecule-sec
 Half-Life = 2.826 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.915 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 263.7
 Log Koc: 2.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
 Kb Half-Life at pH 8: 250.370 days 
 Kb Half-Life at pH 7: 6.855 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.618 (BCF = 41.47)
 log Kow used: 3.01 (expkow database)

 Volatilization from Water:
 Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 22.99 hours
 Half-Life from Model Lake : 358.3 hours (14.93 days)

 Removal In Wastewater Treatment:
 Total removal: 7.49 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.59 percent
 Total to Air: 1.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.9 67.8 1000 
 Water 23.4 360 1000 
 Soil 72.3 720 1000 
 Sediment 0.399 3.24e+003 0 
 Persistence Time: 461 hr