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CAS Number: 927-74-2
SMILES : OCCC#C
CHEM : 3-Butyn-1-ol
MOL FOR: C4 H6 O1
MOL WT : 70.09
------------------------------ 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) = 0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 122.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 574 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.6 deg C
BP (exp database): 129 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.821e+005
log Kow used: 0.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1382e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Propargyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.80E-007 atm-m3/mole (7.90E-002 Pa-m3/mole)
Group Method: 2.50E-007 atm-m3/mole (2.54E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.038E-006 atm-m3/mole (1.052E-001 Pa-m3/mole)
VP: 4.3 mm Hg (source: MPBPVP)
WS: 3.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (KowWin est)
Log Kaw used: -4.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.566
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8729
Biowin2 (Non-Linear Model) : 0.9582
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2042 (weeks )
Biowin4 (Primary Survey Model) : 3.8761 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7636
Biowin6 (MITI Non-Linear Model): 0.9141
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): 523 Pa (3.92 mm Hg)
Log Koa (Koawin est ): 4.566
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-009
Octanol/air (Koa) model: 9.04E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-007
Mackay model : 4.59E-007
Octanol/air (Koa) model: 7.23E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3097 E-12 cm3/molecule-sec
Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.427 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):
3.33E-007 (Junge-Pankow, Mackay avg)
7.23E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.471 L/kg (MCI method)
Log Koc: 0.540 (MCI method)
Koc : 3.568 L/kg (Kow method)
Log Koc: 0.552 (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) = -1.7087 days (HL = 0.01956 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9477)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9477)
log Kow used: 0.07 (estimated)
Volatilization from Water:
Henry LC: 2.5E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1962 hours (81.73 days)
Half-Life from Model Lake : 2.147E+004 hours (894.5 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 20.8 1000
Water 41.6 360 1000
Soil 56.7 720 1000
Sediment 0.0821 3.24e+003 0
Persistence Time: 405 hr