i-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) = 2.74
 Log Kow (Exper. database match) = 3.18
 Exper. Ref: Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.161 (Mean VP of Antoine & Grain methods)
 BP (exp database): 216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 126
 log Kow used: 3.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 595.46 mg/L

 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: 5.73E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.761E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.18 (exp database)
 Log Kaw used: -2.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.782
 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) : 0.5586
 Biowin6 (MITI Non-Linear Model): 0.6838
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4240
 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): 19.9 Pa (0.149 mm Hg)
 Log Koa (Koawin est ): 5.782
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-007 
 Octanol/air (Koa) model: 1.49E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-006 
 Mackay model : 1.21E-005 
 Octanol/air (Koa) model: 1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.2160 E-12 cm3/molecule-sec
 Half-Life = 2.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 24.607 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 221.1
 Log Koc: 2.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec
 Kb Half-Life at pH 8: 282.672 days 
 Kb Half-Life at pH 7: 7.739 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.749 (BCF = 56.05)
 log Kow used: 3.18 (expkow database)

 Volatilization from Water:
 Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 14.4 hours
 Half-Life from Model Lake : 264.6 hours (11.02 days)

 Removal In Wastewater Treatment:
 Total removal: 10.21 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.29 percent
 Total to Air: 2.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.47 49.2 1000 
 Water 22.3 360 1000 
 Soil 73.7 720 1000 
 Sediment 0.525 3.24e+003 0 
 Persistence Time: 455 hr