Propyl ether C6H14O 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) = 2.03
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 64.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -126.1 deg C
 BP (exp database): 90 deg C
 VP (exp database): 6.25E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2128
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4900 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5527.8 mg/L
 Wat Sol (Exper. database match) = 4900.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 1.81E-003 atm-m3/mole
 Exper Database: 2.20E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.094E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -1.046 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.076
 Log Koa (experimental database): 2.970

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3515
 Biowin2 (Non-Linear Model) : 0.1334
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
 Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6081
 Biowin6 (MITI Non-Linear Model): 0.7730
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5236
 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): 8.33E+003 Pa (62.5 mm Hg)
 Log Koa (Exp database): 2.970
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.6E-010 
 Octanol/air (Koa) model: 2.29E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-008 
 Mackay model : 2.88E-008 
 Octanol/air (Koa) model: 1.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.8882 E-12 cm3/molecule-sec
 Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.145 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.09E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0022 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.301 hours
 Half-Life from Model Lake : 98.95 hours (4.123 days)

 Removal In Wastewater Treatment:
 Total removal: 47.87 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.39 percent
 Total to Air: 46.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.4 13.9 1000 
 Water 54 360 1000 
 Soil 35.4 720 1000 
 Sediment 0.197 3.24e+003 0 
 Persistence Time: 122 hr