Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.71
Log Kow (Exper. database match) = 1.48
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 181.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)
MP (exp database): -26 deg C
BP (exp database): 179 deg C
VP (exp database): 1.27E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6100
log Kow used: 1.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6570 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5128.6 mg/L
Wat Sol (Exper. database match) = 6570.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.34E-005 atm-m3/mole
Group Method: 2.81E-005 atm-m3/mole
Exper Database: 2.67E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.312E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (exp database)
Log Kaw used: -2.962 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1097
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0090 (weeks )
Biowin4 (Primary Survey Model) : 3.8962 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8489
Biowin6 (MITI Non-Linear Model): 0.9430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6997
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): 169 Pa (1.27 mm Hg)
Log Koa (Koawin est ): 4.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-008
Octanol/air (Koa) model: 6.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-007
Mackay model : 1.42E-006
Octanol/air (Koa) model: 5.43E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.8670 E-12 cm3/molecule-sec
Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.184 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 32.67
Log Koc: 1.514
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 = 0.440 (BCF = 2.752)
log Kow used: 1.48 (expkow database)
Volatilization from Water:
Henry LC: 2.67E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 23.64 hours
Half-Life from Model Lake : 344.3 hours (14.35 days)
Removal In Wastewater Treatment:
Total removal: 3.39 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.67 19.9 1000
Water 38.5 360 1000
Soil 58.7 720 1000
Sediment 0.0906 3.24e+003 0
Persistence Time: 346 hr