(2-Methylphenyl)oxidanyl C7H7O 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) = 2.06
 Log Kow (Exper. database match) = 1.95
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.25 (Modified Grain method)
 MP (exp database): 29.8 deg C
 BP (exp database): 191 deg C
 VP (exp database): 1.70E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.19 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9066
 log Kow used: 1.95 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.59e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15717 mg/L
 Wat Sol (Exper. database match) = 25900.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.19E-007 atm-m3/mole
 Group Method: 7.05E-007 atm-m3/mole
 Exper Database: 1.20E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.924E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (exp database)
 Log Kaw used: -4.309 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.259
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8665
 Biowin2 (Non-Linear Model) : 0.9507
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9417 (weeks )
 Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5290
 Biowin6 (MITI Non-Linear Model): 0.6637
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1633
 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): 25.3 Pa (0.19 mm Hg)
 Log Koa (Koawin est ): 6.259
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-007 
 Octanol/air (Koa) model: 4.46E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.28E-006 
 Mackay model : 9.47E-006 
 Octanol/air (Koa) model: 3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.1305 E-12 cm3/molecule-sec
 Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.121 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 443.1
 Log Koc: 2.646 

 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 = 0.802 (BCF = 6.331)
 log Kow used: 1.95 (expkow database)

 Volatilization from Water:
 Henry LC: 1.2E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 508.4 hours (21.18 days)
 Half-Life from Model Lake : 5634 hours (234.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.66 6.08 1000 
 Water 32.3 360 1000 
 Soil 66.9 720 1000 
 Sediment 0.108 3.24e+003 0 
 Persistence Time: 415 hr