Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 176.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0321 (Mean VP of Antoine & Grain methods)
MP (exp database): <-50 deg C
BP (exp database): 207.5 deg C
VP (exp database): 2.01E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.204e+005
log Kow used: -0.29 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.30E-007 atm-m3/mole
Group Method: 1.86E-010 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.727E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.29 (KowWin est)
Log Kaw used: -5.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.737
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0221
Biowin2 (Non-Linear Model) : 0.9814
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3200 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9766 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8149
Biowin6 (MITI Non-Linear Model): 0.9377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9082
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): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 4.737
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 1.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 1.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2329 E-12 cm3/molecule-sec
Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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: -0.29 (estimated)
Volatilization from Water:
Henry LC: 2.3E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2418 hours (100.7 days)
Half-Life from Model Lake : 2.645E+004 hours (1102 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.22 18 1000
Water 40.7 208 1000
Soil 57 416 1000
Sediment 0.0708 1.87e+003 0
Persistence Time: 264 hr