Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 126.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59 (Modified Grain method)
MP (exp database): 30.5 deg C
BP (exp database): 120.5 deg C
VP (exp database): 5.25E+00 mm Hg at 20 deg C
Subcooled liquid VP: 5.95 mm Hg (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.028e+004
log Kow used: 0.94 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9.9e+004 mg/L (20 deg C)
Exper. Ref: HORT,EV (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33079 mg/L
Wat Sol (Exper. database match) = 99000.00
Exper. Ref: HORT,EV (1978)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Propargyl Alc-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.37E-006 atm-m3/mole
Group Method: Incomplete
Exper Database: 6.85E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.198E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.94 (KowWin est)
Log Kaw used: -3.553 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5169
Biowin2 (Non-Linear Model) : 0.4730
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7702 (weeks )
Biowin4 (Primary Survey Model) : 3.5527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5380
Biowin6 (MITI Non-Linear Model): 0.6364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3687
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): 793 Pa (5.95 mm Hg)
Log Koa (Koawin est ): 4.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.78E-009
Octanol/air (Koa) model: 7.64E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-007
Mackay model : 3.03E-007
Octanol/air (Koa) model: 6.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3733 E-12 cm3/molecule-sec
Half-Life = 0.940 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.285 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 2.2E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.806
Log Koc: 0.764
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: 0.94 (estimated)
Volatilization from Water:
Henry LC: 6.85E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 85.69 hours (3.57 days)
Half-Life from Model Lake : 1018 hours (42.41 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.62 22.5 1000
Water 43.9 360 1000
Soil 53.3 720 1000
Sediment 0.087 3.24e+003 0
Persistence Time: 349 hr