Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.34
Log Kow (Exper. database match) = -1.34
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 117.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 70.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -2.4 deg C
BP (exp database): 88 deg C
VP (exp database): 5.68E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+005 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 95653 mg/L
Wat Sol (Exper. database match) = 200000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.97E-007 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.33E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.952E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.34 (exp database)
Log Kaw used: -3.265 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7066
Biowin2 (Non-Linear Model) : 0.8565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0089 (weeks )
Biowin4 (Primary Survey Model) : 3.7235 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4568
Biowin6 (MITI Non-Linear Model): 0.5198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 7.57E+003 Pa (56.8 mm Hg)
Log Koa (Koawin est ): 1.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.96E-010
Octanol/air (Koa) model: 2.07E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.43E-008
Mackay model : 3.17E-008
Octanol/air (Koa) model: 1.65E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2040 E-12 cm3/molecule-sec
Half-Life = 52.431 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.3E-008 (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: -1.34 (expkow database)
Volatilization from Water:
Henry LC: 1.33E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 41.79 hours (1.741 days)
Half-Life from Model Lake : 533.7 hours (22.24 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 0.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.2 1.08e+003 1000
Water 44.7 360 1000
Soil 45 720 1000
Sediment 0.0819 3.24e+003 0
Persistence Time: 354 hr