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CAS Number: 1817-89-6
SMILES : O(C(CCC)C)CC
CHEM : Pentane, 2-ethoxy-
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 106.61 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 32.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.39E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 839.1
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3059.5 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: 4.25E-003 atm-m3/mole (4.31E+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: 5.995E-003 atm-m3/mole (6.075E+002 Pa-m3/mole)
VP: 32.9 mm Hg (source: MPBPVP)
WS: 839 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -0.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.288
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3449
Biowin2 (Non-Linear Model) : 0.1120
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9337 (weeks )
Biowin4 (Primary Survey Model) : 3.6703 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4667
Biowin6 (MITI Non-Linear Model): 0.5771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2522
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): 4.15E+003 Pa (31.1 mm Hg)
Log Koa (Koawin est ): 3.288
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-010
Octanol/air (Koa) model: 4.76E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-008
Mackay model : 5.79E-008
Octanol/air (Koa) model: 3.81E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6257 E-12 cm3/molecule-sec
Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.433 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.2E-008 (Junge-Pankow, Mackay avg)
3.81E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.68 L/kg (MCI method)
Log Koc: 1.713 (MCI method)
Koc : 154.8 L/kg (Kow method)
Log Koc: 2.190 (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 v3.01):
Log BCF from regression-based method = 1.283 (BCF = 19.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4890 days (HL = 0.3244 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.382 (BCF = 24.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.382 (BAF = 24.12)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 0.00425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.249 hours
Half-Life from Model Lake : 104 hours (4.334 days)
Removal In Wastewater Treatment:
Total removal: 63.30 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.64 percent
Total to Air: 61.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.4 10.9 1000
Water 62.5 360 1000
Soil 26.8 720 1000
Sediment 0.247 3.24e+003 0
Persistence Time: 102 hr