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CAS Number: 56640-69-8
SMILES : CCC=CO
CHEM : (E)-but-1-en-1-ol
MOL FOR: C4 H8 O1
MOL WT : 72.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 137.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.64 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 352 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.405e+004
log Kow used: 1.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3309.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.90E-005 atm-m3/mole (5.98E+000 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: 1.783E-005 atm-m3/mole (1.806E+000 Pa-m3/mole)
VP: 2.64 mm Hg (source: MPBPVP)
WS: 1.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (KowWin est)
Log Kaw used: -2.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9804
Biowin2 (Non-Linear Model) : 0.9929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4981 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1422 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7210
Biowin6 (MITI Non-Linear Model): 0.8759
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4505
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): 319 Pa (2.39 mm Hg)
Log Koa (Koawin est ): 3.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-009
Octanol/air (Koa) model: 1.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-007
Mackay model : 7.53E-007
Octanol/air (Koa) model: 1.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.6413 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.2413 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.47E-007 (Junge-Pankow, Mackay avg)
1.15E-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 : 14.12 L/kg (Kow method)
Log Koc: 1.150 (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 v3.00):
Log BCF from regression-based method = 0.425 (BCF = 2.662 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9293 days (HL = 0.1177 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.324 (BCF = 2.107)
Log BAF Arnot-Gobas method (upper trophic) = 0.324 (BAF = 2.107)
log Kow used: 1.15 (estimated)
Volatilization from Water:
Henry LC: 5.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.293 hours
Half-Life from Model Lake : 172.6 hours (7.191 days)
Removal In Wastewater Treatment:
Total removal: 4.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 3.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.3 4.08 1000
Water 43.1 208 1000
Soil 55.6 416 1000
Sediment 0.0802 1.87e+003 0
Persistence Time: 195 hr