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CAS Number: 88376-46-9
SMILES : CC(C(=C)C)O
CHEM :
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 107.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.63 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.28E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 114 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.053e+004
log Kow used: 1.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59033 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-005 atm-m3/mole (1.18E+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: 2.693E-005 atm-m3/mole (2.728E+000 Pa-m3/mole)
VP: 9.63 mm Hg (source: MPBPVP)
WS: 4.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.18 (KowWin est)
Log Kaw used: -3.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.500
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8653
Biowin2 (Non-Linear Model) : 0.9480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1688 (weeks )
Biowin4 (Primary Survey Model) : 3.8529 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5796
Biowin6 (MITI Non-Linear Model): 0.7387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4968
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): 1.19E+003 Pa (8.91 mm Hg)
Log Koa (Koawin est ): 4.500
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-009
Octanol/air (Koa) model: 7.76E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.12E-008
Mackay model : 2.02E-007
Octanol/air (Koa) model: 6.21E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.6333 E-12 cm3/molecule-sec
Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.189 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):
1.47E-007 (Junge-Pankow, Mackay avg)
6.21E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.566 L/kg (MCI method)
Log Koc: 0.660 (MCI method)
Koc : 14.67 L/kg (Kow method)
Log Koc: 1.166 (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 = 0.445 (BCF = 2.783 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9607 days (HL = 0.1095 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.337 (BCF = 2.17)
Log BAF Arnot-Gobas method (upper trophic) = 0.337 (BAF = 2.17)
log Kow used: 1.18 (estimated)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 47.39 hours (1.975 days)
Half-Life from Model Lake : 594.8 hours (24.78 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.592 3.68 1000
Water 44.1 360 1000
Soil 55.3 720 1000
Sediment 0.0891 3.24e+003 0
Persistence Time: 334 hr