2-Nitro-3-pentanyl acetate C7H13NO4 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) = 1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 222.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 33.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0919 (Modified Grain method)
 Subcooled liquid VP: 0.11 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1762
 log Kow used: 1.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7114.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.11E-007 atm-m3/mole
 Group Method: 1.54E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.32 (KowWin est)
 Log Kaw used: -4.896 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.216
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8383
 Biowin2 (Non-Linear Model) : 0.9901
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9522 (weeks )
 Biowin4 (Primary Survey Model) : 3.8239 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4840
 Biowin6 (MITI Non-Linear Model): 0.5505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4635
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 14.7 Pa (0.11 mm Hg)
 Log Koa (Koawin est ): 6.216
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.05E-007 
 Octanol/air (Koa) model: 4.04E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.39E-006 
 Mackay model : 1.64E-005 
 Octanol/air (Koa) model: 3.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0418 E-12 cm3/molecule-sec
 Half-Life = 5.238 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 62.862 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.77
 Log Koc: 1.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.276E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.722 years 
 Kb Half-Life at pH 7: 17.218 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.317 (BCF = 2.076)
 log Kow used: 1.32 (estimated)

 Volatilization from Water:
 Henry LC: 1.54E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5033 hours (209.7 days)
 Half-Life from Model Lake : 5.502E+004 hours (2293 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.11 126 1000 
 Water 34.4 360 1000 
 Soil 63.5 720 1000 
 Sediment 0.0753 3.24e+003 0 
 Persistence Time: 515 hr