diacetamate C10H11NO3 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) = 0.70
 Log Kow (Exper. database match) = 1.05
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 355.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 126.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.6E-006 (Modified Grain method)
 Subcooled liquid VP: 9.87E-005 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): 6009
 log Kow used: 1.05 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2390 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11949 mg/L
 Wat Sol (Exper. database match) = 2390.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.42E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.061E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (exp database)
 Log Kaw used: -8.518 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.568
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0399
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8582 (weeks )
 Biowin4 (Primary Survey Model) : 4.0034 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6414
 Biowin6 (MITI Non-Linear Model): 0.6899
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1008
 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): 0.0132 Pa (9.87E-005 mm Hg)
 Log Koa (Koawin est ): 9.568
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000228 
 Octanol/air (Koa) model: 0.000908 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00817 
 Mackay model : 0.0179 
 Octanol/air (Koa) model: 0.0677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.2643 E-12 cm3/molecule-sec
 Half-Life = 1.155 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.855 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.7
 Log Koc: 1.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
 Kb Half-Life at pH 8: 6.143 days 
 Kb Half-Life at pH 7: 61.430 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.108 (BCF = 1.284)
 log Kow used: 1.05 (expkow database)

 Volatilization from Water:
 Henry LC: 7.42E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.097E+007 hours (4.57E+005 days)
 Half-Life from Model Lake : 1.196E+008 hours (4.985E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.00167 27.7 1000 
 Water 34.2 360 1000 
 Soil 65.8 720 1000 
 Sediment 0.0691 3.24e+003 0 
 Persistence Time: 612 hr