2-Pyrrolidone C4H7NO 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) = -0.32
 Log Kow (Exper. database match) = -0.85
 Exper. Ref: Sasaki,H et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
 MP (exp database): 23 deg C
 BP (exp database): 245 deg C
 VP (exp database): 9.49E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.797e+005
 log Kow used: -0.85 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.44E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.85 (exp database)
 Log Kaw used: -6.230 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.380
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9172
 Biowin2 (Non-Linear Model) : 0.9889
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9569 (weeks )
 Biowin4 (Primary Survey Model) : 3.9304 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6448
 Biowin6 (MITI Non-Linear Model): 0.8408
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0918
 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): 1.27 Pa (0.00949 mm Hg)
 Log Koa (Koawin est ): 5.380
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37E-006 
 Octanol/air (Koa) model: 5.89E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.56E-005 
 Mackay model : 0.00019 
 Octanol/air (Koa) model: 4.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.9334 E-12 cm3/molecule-sec
 Half-Life = 0.896 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.756 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.86
 Log Koc: 1.227 

 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: -0.85 (expkow database)

 Volatilization from Water:
 Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.751E+004 hours (1563 days)
 Half-Life from Model Lake : 4.093E+005 hours (1.705E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.299 21.5 1000 
 Water 40 360 1000 
 Soil 59.6 720 1000 
 Sediment 0.0733 3.24e+003 0 
 Persistence Time: 535 hr