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CAS Num: 000928-94-9
SMILES : OCC=CCCC
CHEM : 2-HEXEN-1-OL, (Z)-
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 165.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -38.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.911 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 121 (Mean VP of Antoine & Grain methods)
BP (exp database): 157 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.6e+004
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15475 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 : 1.55E-005 atm-m3/mole (1.57E+000 Pa-m3/mole)
Group Method: 1.17E-005 atm-m3/mole (1.19E+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: 7.504E-006 atm-m3/mole (7.603E-001 Pa-m3/mole)
VP: 0.911 mm Hg (source: MPBPVP)
WS: 1.6E+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: -3.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.808
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9670
Biowin2 (Non-Linear Model) : 0.9895
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4361 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1017 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7363
Biowin6 (MITI Non-Linear Model): 0.8811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5025
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): 109 Pa (0.814 mm Hg)
Log Koa (Koawin est ): 4.808
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-008
Octanol/air (Koa) model: 1.58E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.98E-007
Mackay model : 2.21E-006
Octanol/air (Koa) model: 1.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.2739 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.8739 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.6E-006 (Junge-Pankow, Mackay avg)
1.26E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.53 L/kg (MCI method)
Log Koc: 1.062 (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 = 0.728 (BCF = 5.347 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8117 days (HL = 0.1543 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.646 (BCF = 4.427)
Log BAF Arnot-Gobas method (upper trophic) = 0.646 (BAF = 4.427)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 1.55E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 38.82 hours (1.618 days)
Half-Life from Model Lake : 507.5 hours (21.14 days)
Removal In Wastewater Treatment:
Total removal: 2.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.315 1.4 1000
Water 37.7 208 1000
Soil 61.9 416 1000
Sediment 0.0815 1.87e+003 0
Persistence Time: 235 hr