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CAS Number: 93222-01-6
SMILES : CCC(C=C)O
CHEM : (3R)-pent-1-en-3-ol
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ 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) = 1.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 113.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 115 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.526e+004
log Kow used: 1.12 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 9.01e+004 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35921 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 : 9.88E-006 atm-m3/mole (1.00E+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: 2.286E-005 atm-m3/mole (2.316E+000 Pa-m3/mole)
VP: 9.13 mm Hg (source: MPBPVP)
WS: 4.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.12 (KowWin est)
Log Kaw used: -3.394 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.514
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) : 0.6348
Biowin6 (MITI Non-Linear Model): 0.8143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5288
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): 1.13E+003 Pa (8.44 mm Hg)
Log Koa (Koawin est ): 4.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.67E-009
Octanol/air (Koa) model: 8.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.63E-008
Mackay model : 2.13E-007
Octanol/air (Koa) model: 6.41E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1078 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.555 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):
1.55E-007 (Junge-Pankow, Mackay avg)
6.41E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.568 L/kg (MCI method)
Log Koc: 0.746 (MCI method)
Koc : 13.59 L/kg (Kow method)
Log Koc: 1.133 (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 = 0.407 (BCF = 2.555 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1000 days (HL = 0.07943 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.287 (BCF = 1.938)
Log BAF Arnot-Gobas method (upper trophic) = 0.287 (BAF = 1.938)
log Kow used: 1.12 (estimated)
Volatilization from Water:
Henry LC: 9.88E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 55.94 hours (2.331 days)
Half-Life from Model Lake : 688.1 hours (28.67 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.818 5.43 1000
Water 43.1 360 1000
Soil 56 720 1000
Sediment 0.089 3.24e+003 0
Persistence Time: 342 hr