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CAS Number: 688-99-3
SMILES : CCC(CC=C)O
CHEM : hex-5-en-3-ol
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 136.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 372 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.584e+004
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12130 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-005 atm-m3/mole (1.33E+000 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+000 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: 2.321E-005 atm-m3/mole (2.352E+000 Pa-m3/mole)
VP: 2.79 mm Hg (source: MPBPVP)
WS: 1.58E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -3.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8586
Biowin2 (Non-Linear Model) : 0.9373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
Biowin4 (Primary Survey Model) : 3.8327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6424
Biowin6 (MITI Non-Linear Model): 0.8179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5548
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): 337 Pa (2.53 mm Hg)
Log Koa (Koawin est ): 4.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-009
Octanol/air (Koa) model: 1.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.21E-007
Mackay model : 7.11E-007
Octanol/air (Koa) model: 1.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.1775 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.276 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):
5.16E-007 (Junge-Pankow, Mackay avg)
1.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.15 L/kg (MCI method)
Log Koc: 1.006 (MCI method)
Koc : 25.36 L/kg (Kow method)
Log Koc: 1.404 (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 = 0.731 (BCF = 5.388 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9608 days (HL = 0.1094 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.625 (BCF = 4.214)
Log BAF Arnot-Gobas method (upper trophic) = 0.625 (BAF = 4.214)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 45.75 hours (1.906 days)
Half-Life from Model Lake : 583 hours (24.29 days)
Removal In Wastewater Treatment:
Total removal: 2.72 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.758 5.1 1000
Water 40.1 360 1000
Soil 59 720 1000
Sediment 0.0906 3.24e+003 0
Persistence Time: 351 hr