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CAS Number: 90879-06-4
SMILES : CCC=CCCOC1CCCCO1
CHEM : 2-[(Z)-hex-3-enoxy]oxane
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0589 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.85 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 74.74
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 638.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.38E-005 atm-m3/mole (2.41E+000 Pa-m3/mole)
Group Method: 1.69E-005 atm-m3/mole (1.71E+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: 1.911E-004 atm-m3/mole (1.936E+001 Pa-m3/mole)
VP: 0.0589 mm Hg (source: MPBPVP)
WS: 74.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -3.012 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0735
Biowin2 (Non-Linear Model) : 0.0097
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0729 (weeks )
Biowin4 (Primary Survey Model) : 3.8315 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4192
Biowin6 (MITI Non-Linear Model): 0.3043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5854
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): 7.6 Pa (0.057 mm Hg)
Log Koa (Koawin est ): 6.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E-007
Octanol/air (Koa) model: 5.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.43E-005
Mackay model : 3.16E-005
Octanol/air (Koa) model: 4.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.3663 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.9663 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.310 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):
2.29E-005 (Junge-Pankow, Mackay avg)
4.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 162 L/kg (MCI method)
Log Koc: 2.210 (MCI method)
Koc : 385.3 L/kg (Kow method)
Log Koc: 2.586 (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 = 1.866 (BCF = 73.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0846 days (HL = 0.8229 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137)
Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 2.38E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 34.78 hours (1.449 days)
Half-Life from Model Lake : 493.2 hours (20.55 days)
Removal In Wastewater Treatment:
Total removal: 10.83 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.49 percent
Total to Air: 1.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.148 1.21 1000
Water 26.1 360 1000
Soil 73.5 720 1000
Sediment 0.213 3.24e+003 0
Persistence Time: 429 hr