Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.81
Log Kow (Exper. database match) = -0.67
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 196.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.128 (Modified Grain method)
MP (exp database): 84.5 deg C
BP (exp database): 192.6 deg C
VP (exp database): 7.00E-03 mm Hg at 25 deg C
Subcooled liquid VP: 0.0271 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): 5.04e+005
log Kow used: -0.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.4e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5602e+005 mg/L
Wat Sol (Exper. database match) = 640000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.90E-009 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.00E-09 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.375E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.67 (exp database)
Log Kaw used: -7.388 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9239
Biowin2 (Non-Linear Model) : 0.9909
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9879 (weeks )
Biowin4 (Primary Survey Model) : 3.9506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6459
Biowin6 (MITI Non-Linear Model): 0.8092
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0476
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 6.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 1.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 0.000103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2050 E-12 cm3/molecule-sec
Half-Life = 0.955 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.455 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10.46
Log Koc: 1.019
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: -0.67 (expkow database)
Volatilization from Water:
Henry LC: 1E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.936E+005 hours (2.057E+004 days)
Half-Life from Model Lake : 5.385E+006 hours (2.244E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0233 20 1000
Water 39 360 1000
Soil 60.9 720 1000
Sediment 0.0714 3.24e+003 0
Persistence Time: 576 hr