Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.94
Log Kow (Exper. database match) = 8.23
Exper. Ref: Sangster (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 382.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.31E-006 (Modified Grain method)
MP (exp database): 68.8 deg C
BP (exp database): 383 deg C
VP (exp database): 7.22E-07 mm Hg at 25 deg C
Subcooled liquid VP: 1.96E-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): 0.003512
log Kow used: 8.23 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.597 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0093429 mg/L
Wat Sol (Exper. database match) = 0.60
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.10E-005 atm-m3/mole
Group Method: 7.39E-005 atm-m3/mole
Exper Database: 4.76E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.857E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.23 (exp database)
Log Kaw used: -4.711 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7932
Biowin2 (Non-Linear Model) : 0.8109
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2334 (weeks )
Biowin4 (Primary Survey Model) : 4.0919 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8380
Biowin6 (MITI Non-Linear Model): 0.9120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0414
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): 0.000261 Pa (1.96E-006 mm Hg)
Log Koa (Koawin est ): 12.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0115
Octanol/air (Koa) model: 2.14
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.293
Mackay model : 0.479
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4804 E-12 cm3/molecule-sec
Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.710 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.167E+004
Log Koc: 4.067
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 = 1.000 (BCF = 10)
log Kow used: 8.23 (expkow database)
Volatilization from Water:
Henry LC: 4.76E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2076 hours (86.51 days)
Half-Life from Model Lake : 2.279E+004 hours (949.7 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.34 11.4 1000
Water 3.71 360 1000
Soil 29 720 1000
Sediment 66.9 3.24e+003 0
Persistence Time: 1.27e+003 hr