Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 354.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-006 (Modified Grain method)
MP (exp database): 59.5 deg C
BP (exp database): 210 @ 15 mm Hg deg C
VP (exp database): 2.70E-06 mm Hg at 25 deg C
Subcooled liquid VP: 5.92E-006 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): 0.0151
log Kow used: 7.72 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0011 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & VALVANI,SC (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0067926 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: YALKOWSKY,SH & VALVANI,SC (1980)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.27E-004 atm-m3/mole
Group Method: 1.23E-003 atm-m3/mole
Exper Database: 8.41E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.313E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.72 (KowWin est)
Log Kaw used: -1.464 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.184
Log Koa (experimental database): 10.930
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8859
Biowin2 (Non-Linear Model) : 0.8937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0597 (weeks )
Biowin4 (Primary Survey Model) : 3.8560 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9090
Biowin6 (MITI Non-Linear Model): 0.9544
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0134
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): 0.000789 Pa (5.92E-006 mm Hg)
Log Koa (Exp database): 10.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0038
Octanol/air (Koa) model: 0.0209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.121
Mackay model : 0.233
Octanol/air (Koa) model: 0.626
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6727 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.812 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.288E+004
Log Koc: 4.110
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 = 2.329 (BCF = 213.1)
log Kow used: 7.72 (estimated)
Volatilization from Water:
Henry LC: 0.000841 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.823 hours
Half-Life from Model Lake : 168.7 hours (7.029 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.317 9.62 1000
Water 3.79 360 1000
Soil 28.8 720 1000
Sediment 67.1 3.24e+003 0
Persistence Time: 1.24e+003 hr