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CAS Num: 097358-55-9
SMILES : CCC=CCCOC(CC)OC
CHEM : 3-Hexene, 1-(1-methoxypropoxy)-, (Z)-
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 201.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.484 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 64.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 179.9
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 830.67 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-004 atm-m3/mole (3.28E+001 Pa-m3/mole)
Group Method: 1.09E-004 atm-m3/mole (1.11E+001 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: 6.098E-004 atm-m3/mole (6.179E+001 Pa-m3/mole)
VP: 0.484 mm Hg (source: MPBPVP)
WS: 180 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -1.879 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.829
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0792
Biowin2 (Non-Linear Model) : 0.0115
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0995 (weeks )
Biowin4 (Primary Survey Model) : 3.8488 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3632
Biowin6 (MITI Non-Linear Model): 0.2833
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4438
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): 59.3 Pa (0.445 mm Hg)
Log Koa (Koawin est ): 4.829
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.06E-008
Octanol/air (Koa) model: 1.66E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-006
Mackay model : 4.04E-006
Octanol/air (Koa) model: 1.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.6573 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 86.2573 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.488 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):
2.94E-006 (Junge-Pankow, Mackay avg)
1.32E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.2 L/kg (MCI method)
Log Koc: 1.904 (MCI method)
Koc : 237.5 L/kg (Kow method)
Log Koc: 2.376 (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 = 1.616 (BCF = 41.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2447 days (HL = 0.5693 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.830 (BCF = 67.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.830 (BAF = 67.65)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.000323 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.718 hours
Half-Life from Model Lake : 150.6 hours (6.276 days)
Removal In Wastewater Treatment:
Total removal: 17.36 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.78 percent
Total to Air: 12.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.37 1.28 1000
Water 29.1 360 1000
Soil 70.3 720 1000
Sediment 0.148 3.24e+003 0
Persistence Time: 281 hr