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CAS Num: 004747-07-3
SMILES : O(CCCCCC)C
CHEM : Hexane, 1-methoxy-
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 14.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.93E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 126.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 726.2
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1825.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-003 atm-m3/mole (3.60E+002 Pa-m3/mole)
Group Method: 2.68E-003 atm-m3/mole (2.72E+002 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: 3.053E-003 atm-m3/mole (3.094E+002 Pa-m3/mole)
VP: 14.5 mm Hg (source: MPBPVP)
WS: 726 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -0.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.358
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4533
Biowin2 (Non-Linear Model) : 0.4435
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2320 (weeks )
Biowin4 (Primary Survey Model) : 3.9394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6158
Biowin6 (MITI Non-Linear Model): 0.7773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2319
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): 1.8E+003 Pa (13.5 mm Hg)
Log Koa (Koawin est ): 3.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-009
Octanol/air (Koa) model: 5.6E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-008
Mackay model : 1.33E-007
Octanol/air (Koa) model: 4.48E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0005 E-12 cm3/molecule-sec
Half-Life = 0.668 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.68E-008 (Junge-Pankow, Mackay avg)
4.48E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 58.71 L/kg (MCI method)
Log Koc: 1.769 (MCI method)
Koc : 169.2 L/kg (Kow method)
Log Koc: 2.228 (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 = 1.331 (BCF = 21.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4378 days (HL = 0.365 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.452 (BCF = 28.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.452 (BAF = 28.34)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.336 hours
Half-Life from Model Lake : 105 hours (4.373 days)
Removal In Wastewater Treatment:
Total removal: 52.77 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 2.00 percent
Total to Air: 50.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.5 16 1000
Water 52.3 360 1000
Soil 35.9 720 1000
Sediment 0.222 3.24e+003 0
Persistence Time: 125 hr