Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 42.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -107.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 479 (Mean VP of Antoine & Grain methods)
MP (exp database): -98.3 deg C
BP (exp database): 37.3 deg C
VP (exp database): 5.02E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.249e+004
log Kow used: 0.92 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.2e+004 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19986 mg/L
Wat Sol (Exper. database match) = 22000.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.86E-004 atm-m3/mole
Group Method: 1.90E-003 atm-m3/mole
Exper Database: 1.61E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.741E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.92 (KowWin est)
Log Kaw used: -1.182 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.102
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7180
Biowin2 (Non-Linear Model) : 0.8934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0619 (weeks )
Biowin4 (Primary Survey Model) : 3.7581 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5281
Biowin6 (MITI Non-Linear Model): 0.6837
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3624
BioHC Half-Life (days) : 2.3036
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.69E+004 Pa (502 mm Hg)
Log Koa (Koawin est ): 2.102
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.48E-011
Octanol/air (Koa) model: 3.1E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.62E-009
Mackay model : 3.59E-009
Octanol/air (Koa) model: 2.48E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8216 E-12 cm3/molecule-sec
Half-Life = 2.799 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.6E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.74
Log Koc: 1.376
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 = 0.500 (BCF = 3.162)
log Kow used: 0.92 (estimated)
Volatilization from Water:
Henry LC: 0.00161 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.091 hours
Half-Life from Model Lake : 77.99 hours (3.25 days)
Removal In Wastewater Treatment:
Total removal: 40.59 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.19 percent
Total to Air: 39.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 28.2 53.3 1000
Water 56.5 360 1000
Soil 15.1 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 120 hr