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CAS Number: 94088-27-4
SMILES : CCC=CCCOCCO
CHEM : 2-[(Z)-hex-3-enoxy]ethanol
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0144 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.92 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.888e+004
log Kow used: 1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35359 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-007 atm-m3/mole (1.54E-002 Pa-m3/mole)
Group Method: 1.09E-008 atm-m3/mole (1.11E-003 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: 1.447E-007 atm-m3/mole (1.467E-002 Pa-m3/mole)
VP: 0.0144 mm Hg (source: MPBPVP)
WS: 1.89E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (KowWin est)
Log Kaw used: -5.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5987
Biowin2 (Non-Linear Model) : 0.6208
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3301 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0284 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7056
Biowin6 (MITI Non-Linear Model): 0.8151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2972
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): 1.77 Pa (0.0133 mm Hg)
Log Koa (Koawin est ): 6.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-006
Octanol/air (Koa) model: 8.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-005
Mackay model : 0.000135
Octanol/air (Koa) model: 6.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.9468 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 86.5468 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.483 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):
9.82E-005 (Junge-Pankow, Mackay avg)
6.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 14.41 L/kg (Kow method)
Log Koc: 1.159 (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 = 0.547 (BCF = 3.524 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9839 days (HL = 0.1038 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.428 (BCF = 2.677)
Log BAF Arnot-Gobas method (upper trophic) = 0.428 (BAF = 2.677)
log Kow used: 1.33 (estimated)
Volatilization from Water:
Henry LC: 1.09E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.451E+004 hours (2688 days)
Half-Life from Model Lake : 7.038E+005 hours (2.933E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 1.28 1000
Water 33.7 208 1000
Soil 66.1 416 1000
Sediment 0.0709 1.87e+003 0
Persistence Time: 298 hr