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CAS Number: 93919-13-2
SMILES : CCC=CCCOC1OCCO1
CHEM : 2-[(E)-hex-3-enoxy]-1,3-dioxolane
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ 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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.124 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 963.2
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1662.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.47E-007 atm-m3/mole (9.59E-002 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: 2.917E-005 atm-m3/mole (2.956E+000 Pa-m3/mole)
VP: 0.124 mm Hg (source: MPBPVP)
WS: 963 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -4.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2681
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0909 (weeks )
Biowin4 (Primary Survey Model) : 3.8391 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4171
Biowin6 (MITI Non-Linear Model): 0.2575
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6026
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 15.6 Pa (0.117 mm Hg)
Log Koa (Koawin est ): 6.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-007
Octanol/air (Koa) model: 7.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-006
Mackay model : 1.54E-005
Octanol/air (Koa) model: 6.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.4746 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.0746 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.474 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):
1.12E-005 (Junge-Pankow, Mackay avg)
6.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.95 L/kg (MCI method)
Log Koc: 1.077 (MCI method)
Koc : 65.29 L/kg (Kow method)
Log Koc: 1.815 (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 = 1.054 (BCF = 11.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6248 days (HL = 0.2373 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.072 (BCF = 11.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.072 (BAF = 11.8)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 9.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 812.7 hours (33.86 days)
Half-Life from Model Lake : 8976 hours (374 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.25 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.17 1.28 1000
Water 39.1 360 1000
Soil 60.6 720 1000
Sediment 0.0914 3.24e+003 0
Persistence Time: 375 hr