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CAS Number: 5870-82-6
SMILES : CCOC(OCC)CC(C)OCC
CHEM : 1,1,3-triethoxybutane
MOL FOR: C10 H22 O3
MOL WT : 190.29
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.429 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 57.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1317
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13081 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-006 atm-m3/mole (3.28E-001 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-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: 8.156E-005 atm-m3/mole (8.264E+000 Pa-m3/mole)
VP: 0.429 mm Hg (source: MPBPVP)
WS: 1.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -3.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3851
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7527 (weeks )
Biowin4 (Primary Survey Model) : 3.5440 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2484
Biowin6 (MITI Non-Linear Model): 0.1554
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4817
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): 52.7 Pa (0.395 mm Hg)
Log Koa (Koawin est ): 5.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7E-008
Octanol/air (Koa) model: 1.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.06E-006
Mackay model : 4.56E-006
Octanol/air (Koa) model: 1.03E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.3898 E-12 cm3/molecule-sec
Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.958 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.31E-006 (Junge-Pankow, Mackay avg)
1.03E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.29 L/kg (MCI method)
Log Koc: 1.238 (MCI method)
Koc : 46.89 L/kg (Kow method)
Log Koc: 1.671 (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 = 0.881 (BCF = 7.595 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8115 days (HL = 0.1543 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.691)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.691)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 3.24E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 250.7 hours (10.45 days)
Half-Life from Model Lake : 2850 hours (118.8 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 0.726 5.92 1000
Water 36.8 360 1000
Soil 62.4 720 1000
Sediment 0.0941 3.24e+003 0
Persistence Time: 384 hr