SMILES : O(CC(OC)OC)CCCCCC
CHEM : Hexane, 1-(2,2-dimethoxyethoxy)-
CAS NUM: 017597-95-4
MOL FOR: C10 H22 O3
MOL WT : 190.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.68 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.243 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1139
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7805.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.24E-006 atm-m3/mole
Group Method: 4.66E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.342E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -3.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2767
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0510 (weeks )
Biowin4 (Primary Survey Model) : 3.8131 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.3200
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5020
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): 30.1 Pa (0.226 mm Hg)
Log Koa (Koawin est ): 5.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-008
Octanol/air (Koa) model: 1.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.6E-006
Mackay model : 7.96E-006
Octanol/air (Koa) model: 1.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5714 E-12 cm3/molecule-sec
Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.941 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.78E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.773 (BCF = 5.926)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 3.24E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 377.9 hours (15.75 days)
Half-Life from Model Lake : 2850 hours (118.8 days)
Removal In Wastewater Treatment:
Total removal: 2.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.872 7.88 1000
Water 32.9 360 1000
Soil 66.1 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 408 hr