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CAS Number: 110-65-6
SMILES : OCC#CCO
CHEM : 2-Butyne-1,4-diol
MOL FOR: C4 H6 O2
MOL WT : 86.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00248 (Modified Grain method)
VP (Pa, 25 deg C) : 0.331 (Modified Grain method)
MP (exp database): 50 deg C
BP (exp database): 238 deg C
VP (exp database): 5.56E-04 mm Hg (7.41E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000982 mm Hg (25 deg C, exp database VP )
: 0.131 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.958e+005
log Kow used: -0.93 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.74e+005 mg/L (25 deg C)
Exper. Ref: HORT,EV (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Propargyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-008 atm-m3/mole (1.46E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.530E-010 atm-m3/mole (3.577E-005 Pa-m3/mole)
VP: 0.00248 mm Hg (source: MPBPVP)
WS: 7.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.93 (KowWin est)
Log Kaw used: -6.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0240
Biowin2 (Non-Linear Model) : 0.9824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3289 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9824 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8771
Biowin6 (MITI Non-Linear Model): 0.9482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1536
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): 0.131 Pa (0.000982 mm Hg)
Log Koa (Koawin est ): 5.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-005
Octanol/air (Koa) model: 4.9E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000827
Mackay model : 0.00183
Octanol/air (Koa) model: 3.92E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8180 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.795 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):
0.00133 (Junge-Pankow, Mackay avg)
3.92E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.3871 L/kg (Kow method)
Log Koc: -0.412 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1193 days (HL = 0.007599 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8959)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8959)
log Kow used: -0.93 (estimated)
Volatilization from Water:
Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.773E+004 hours (1572 days)
Half-Life from Model Lake : 4.116E+005 hours (1.715E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.371 7.58 1000
Water 35.9 208 1000
Soil 63.7 416 1000
Sediment 0.0634 1.87e+003 0
Persistence Time: 335 hr