pentyl propanoate C8H16O2 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) = 2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.67 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73.1 deg C
 BP (exp database): 168.6 deg C
 VP (exp database): 3.60E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 308.7
 log Kow used: 2.83 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 810 mg/L (25 deg C)
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 453.25 mg/L
 Wat Sol (Exper. database match) = 810.00
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.23E-004 atm-m3/mole
 Group Method: 6.29E-004 atm-m3/mole
 Exper Database: 8.43E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.027E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (KowWin est)
 Log Kaw used: -1.463 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9615
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1377 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8747
 Biowin6 (MITI Non-Linear Model): 0.9523
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6610
 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): 480 Pa (3.6 mm Hg)
 Log Koa (Koawin est ): 4.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.25E-009 
 Octanol/air (Koa) model: 4.82E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.26E-007 
 Mackay model : 5E-007 
 Octanol/air (Koa) model: 3.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4371 E-12 cm3/molecule-sec
 Half-Life = 1.662 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.939 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.63E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.33
 Log Koc: 1.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec
 Kb Half-Life at pH 8: 92.679 days 
 Kb Half-Life at pH 7: 2.537 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.478 (BCF = 30.06)
 log Kow used: 2.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.000843 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.06 hours
 Half-Life from Model Lake : 123.2 hours (5.132 days)

 Removal In Wastewater Treatment:
 Total removal: 29.25 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 3.69 percent
 Total to Air: 25.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.31 39.9 1000 
 Water 24.1 208 1000 
 Soil 67.3 416 1000 
 Sediment 0.233 1.87e+003 0 
 Persistence Time: 225 hr