IPC C10H13NO2 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) = 2.66
 Log Kow (Exper. database match) = 2.60
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 256.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00474 (Modified Grain method)
 MP (exp database): 87.3 deg C
 Subcooled liquid VP: 0.0188 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): 334.4
 log Kow used: 2.60 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 179 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 202.43 mg/L
 Wat Sol (Exper. database match) = 179.00
 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 : 3.85E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.343E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (exp database)
 Log Kaw used: -5.803 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.403
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8699
 Biowin2 (Non-Linear Model) : 0.9635
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7784 (weeks )
 Biowin4 (Primary Survey Model) : 3.7877 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1267
 Biowin6 (MITI Non-Linear Model): 0.1558
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2521
 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): 2.51 Pa (0.0188 mm Hg)
 Log Koa (Koawin est ): 8.403
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.2E-006 
 Octanol/air (Koa) model: 6.21E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.32E-005 
 Mackay model : 9.57E-005 
 Octanol/air (Koa) model: 0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.3045 E-12 cm3/molecule-sec
 Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.454 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 128.4
 Log Koc: 2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec
 Kb Half-Life at pH 8: 83.944 years 
 Kb Half-Life at pH 7: 839.445 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.302 (BCF = 20.04)
 log Kow used: 2.60 (expkow database)

 Volatilization from Water:
 Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.036E+004 hours (848.3 days)
 Half-Life from Model Lake : 2.222E+005 hours (9259 days)

 Removal In Wastewater Treatment:
 Total removal: 3.42 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.31 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 0.284 4.91 1000 
 Water 23.2 360 1000 
 Soil 76.3 720 1000 
 Sediment 0.19 3.24e+003 0 
 Persistence Time: 542 hr