Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.73
Log Kow (Exper. database match) = 1.67
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 332.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
MP (exp database): 115.5 deg C
VP (exp database): 3.90E-04 mm Hg at 20 deg C
Subcooled liquid VP: 0.00306 mm Hg (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1971
log Kow used: 1.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2790 mg/L (20 deg C)
Exper. Ref: SCHWARZENBACH,RP ET AL (1988)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 911.18 mg/L
Wat Sol (Exper. database match) = 2790.00
Exper. Ref: SCHWARZENBACH,RP ET AL (1988)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols (dinitro)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.76E-008 atm-m3/mole
Group Method: 4.55E-011 atm-m3/mole
Exper Database: 8.60E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.586E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (exp database)
Log Kaw used: -5.454 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.124
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1656
Biowin2 (Non-Linear Model) : 0.0238
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5095 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4050 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1219
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2024
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): 0.408 Pa (0.00306 mm Hg)
Log Koa (Koawin est ): 7.124
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35E-006
Octanol/air (Koa) model: 3.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000266
Mackay model : 0.000588
Octanol/air (Koa) model: 0.000261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6606 E-12 cm3/molecule-sec
Half-Life = 16.192 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 363.8
Log Koc: 2.561
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 = 0.586 (BCF = 3.854)
log Kow used: 1.67 (expkow database)
Volatilization from Water:
Henry LC: 8.6E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9239 hours (385 days)
Half-Life from Model Lake : 1.009E+005 hours (4204 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.781 389 1000
Water 31.1 900 1000
Soil 68 1.8e+003 1000
Sediment 0.0878 8.1e+003 0
Persistence Time: 1.11e+003 hr