Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 147.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.861 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 158 deg C
VP (exp database): 1.76E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.944e+005
log Kow used: -0.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9145e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: MERCK INDEX (1996)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.27E-007 atm-m3/mole
Group Method: 3.38E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.553E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -5.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8691
Biowin2 (Non-Linear Model) : 0.9533
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1865 (weeks )
Biowin4 (Primary Survey Model) : 3.8645 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7397
Biowin6 (MITI Non-Linear Model): 0.8941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0208
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): 235 Pa (1.76 mm Hg)
Log Koa (Koawin est ): 5.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-008
Octanol/air (Koa) model: 2.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.62E-007
Mackay model : 1.02E-006
Octanol/air (Koa) model: 2.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.6217 E-12 cm3/molecule-sec
Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.813 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.42E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.325
Log Koc: 0.122
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: -0.20 (estimated)
Volatilization from Water:
Henry LC: 3.38E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.531E+004 hours (638 days)
Half-Life from Model Lake : 1.671E+005 hours (6963 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 0.39 5.63 1000
Water 43.2 360 1000
Soil 56.3 720 1000
Sediment 0.0795 3.24e+003 0
Persistence Time: 430 hr