Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.46
Log Kow (Exper. database match) = -1.61
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 196.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.16e+005
log Kow used: -1.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 814 mg/L (16 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 197.27 mg/L
Wat Sol (Exper. database match) = 814.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : Incomplete
Group Method: 1.69E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.547E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7709
Biowin2 (Non-Linear Model) : 0.8434
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7350 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5352 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0987
Biowin6 (MITI Non-Linear Model): 0.0382
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 53.1 Pa (0.398 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.65E-008
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.04E-006
Mackay model : 4.52E-006
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec
Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 99.839 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 517.8
Log Koc: 2.714
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: -1.61 (expkow database)
Volatilization from Water:
Henry LC: 0.00169 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.027 hours
Half-Life from Model Lake : 146.5 hours (6.104 days)
Removal In Wastewater Treatment:
Total removal: 41.66 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.14 percent
Total to Air: 40.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 37.7 200 1000
Water 53.5 900 1000
Soil 8.71 1.8e+003 1000
Sediment 0.103 8.1e+003 0
Persistence Time: 165 hr