Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.42
Log Kow (Exper. database match) = -0.38
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 98.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.83 (Mean VP of Antoine & Grain methods)
MP (exp database): -51.8 deg C
BP (exp database): 113.6 deg C
VP (exp database): 1.56E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.355e+005
log Kow used: -0.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1352e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Propargyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.88E-007 atm-m3/mole
Group Method: Incomplete
Exper Database: 1.15E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.751E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.38 (exp database)
Log Kaw used: -4.328 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.948
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8796
Biowin2 (Non-Linear Model) : 0.9655
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2352 (weeks )
Biowin4 (Primary Survey Model) : 3.8963 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7559
Biowin6 (MITI Non-Linear Model): 0.9122
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9948
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): 2.08E+003 Pa (15.6 mm Hg)
Log Koa (Koawin est ): 3.948
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-009
Octanol/air (Koa) model: 2.18E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-008
Mackay model : 1.15E-007
Octanol/air (Koa) model: 1.74E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4090 E-12 cm3/molecule-sec
Half-Life = 1.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.331 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): 8.37E-008 (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: -0.38 (expkow database)
Volatilization from Water:
Henry LC: 1.15E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 382 hours (15.91 days)
Half-Life from Model Lake : 4230 hours (176.2 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.51 24.6 1000
Water 46.7 360 1000
Soil 50.7 720 1000
Sediment 0.0858 3.24e+003 0
Persistence Time: 355 hr