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CAS Num: 000598-32-3
SMILES : OC(C=C)C
CHEM : 3-Buten-2-ol
MOL FOR: C4 H8 O1
MOL WT : 72.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 89.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 24.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.29E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 96-97 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.259e+005
log Kow used: 0.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0355e+005 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 : 7.44E-006 atm-m3/mole (7.54E-001 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: 1.861E-005 atm-m3/mole (1.886E+000 Pa-m3/mole)
VP: 24.7 mm Hg (source: MPBPVP)
WS: 1.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (KowWin est)
Log Kaw used: -3.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8719
Biowin2 (Non-Linear Model) : 0.9570
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
Biowin4 (Primary Survey Model) : 3.8732 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6271
Biowin6 (MITI Non-Linear Model): 0.8105
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5029
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): 3.11E+003 Pa (23.3 mm Hg)
Log Koa (Koawin est ): 4.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-010
Octanol/air (Koa) model: 3.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-008
Mackay model : 7.73E-008
Octanol/air (Koa) model: 2.75E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3973 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.843 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
5.61E-008 (Junge-Pankow, Mackay avg)
2.75E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.919 L/kg (MCI method)
Log Koc: 0.465 (MCI method)
Koc : 7.28 L/kg (Kow method)
Log Koc: 0.862 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2392 days (HL = 0.05766 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.082 (BCF = 1.208)
Log BAF Arnot-Gobas method (upper trophic) = 0.082 (BAF = 1.208)
log Kow used: 0.63 (estimated)
Volatilization from Water:
Henry LC: 7.44E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 67.69 hours (2.82 days)
Half-Life from Model Lake : 809.7 hours (33.74 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.805 5.29 1000
Water 45.4 360 1000
Soil 53.7 720 1000
Sediment 0.0886 3.24e+003 0
Persistence Time: 336 hr