2-Nitrotoluene C7H7NO2 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) = 2.36
 Log Kow (Exper. database match) = 2.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.118 (Mean VP of Antoine & Grain methods)
 MP (exp database): -10 deg C
 BP (exp database): 222 deg C
 VP (exp database): 1.88E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 380.7
 log Kow used: 2.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 650 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 281.99 mg/L
 Wat Sol (Exper. database match) = 650.00
 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 : 2.35E-005 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Exper Database: 1.25E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.593E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.30 (exp database)
 Log Kaw used: -3.292 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.592
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4319
 Biowin2 (Non-Linear Model) : 0.2952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6517 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4730 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1909
 Biowin6 (MITI Non-Linear Model): 0.0453
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1315
 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): 25.1 Pa (0.188 mm Hg)
 Log Koa (Koawin est ): 5.592
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.2E-007 
 Octanol/air (Koa) model: 9.59E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.32E-006 
 Mackay model : 9.57E-006 
 Octanol/air (Koa) model: 7.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7722 E-12 cm3/molecule-sec
 Half-Life = 13.852 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 315.5
 Log Koc: 2.499 

 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 = 1.071 (BCF = 11.78)
 log Kow used: 2.30 (expkow database)

 Volatilization from Water:
 Henry LC: 1.25E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 56.05 hours (2.335 days)
 Half-Life from Model Lake : 709.6 hours (29.57 days)

 Removal In Wastewater Treatment:
 Total removal: 3.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.53 percent
 Total to Air: 0.69 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.49 367 1000 
 Water 25 900 1000 
 Soil 71.3 1.8e+003 1000 
 Sediment 0.146 8.1e+003 0 
 Persistence Time: 883 hr