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CAS Num: 004744-08-5
SMILES : O(C(OCC)CC)CC
CHEM : Propane, 1,1-diethoxy-
MOL FOR: C7 H16 O2
MOL WT : 132.20
------------------------------ 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) = 1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 130.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.21E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 123 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3209
log Kow used: 1.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-004 atm-m3/mole (1.59E+001 Pa-m3/mole)
Group Method: 1.41E-004 atm-m3/mole (1.43E+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: 8.944E-004 atm-m3/mole (9.063E+001 Pa-m3/mole)
VP: 16.5 mm Hg (source: MPBPVP)
WS: 3.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (KowWin est)
Log Kaw used: -2.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0101
Biowin2 (Non-Linear Model) : 0.0032
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8897 (weeks )
Biowin4 (Primary Survey Model) : 3.6375 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4206
Biowin6 (MITI Non-Linear Model): 0.4358
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0050
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): 2.07E+003 Pa (15.5 mm Hg)
Log Koa (Koawin est ): 3.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-009
Octanol/air (Koa) model: 1.92E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.24E-008
Mackay model : 1.16E-007
Octanol/air (Koa) model: 1.53E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3964 E-12 cm3/molecule-sec
Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.43E-008 (Junge-Pankow, Mackay avg)
1.53E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.25 L/kg (MCI method)
Log Koc: 1.122 (MCI method)
Koc : 48.33 L/kg (Kow method)
Log Koc: 1.684 (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 = 0.786 (BCF = 6.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7847 days (HL = 0.1642 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.718 (BCF = 5.219)
Log BAF Arnot-Gobas method (upper trophic) = 0.718 (BAF = 5.219)
log Kow used: 1.70 (estimated)
Volatilization from Water:
Henry LC: 0.000157 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.461 hours
Half-Life from Model Lake : 156 hours (6.499 days)
Removal In Wastewater Treatment:
Total removal: 9.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 7.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.38 11.5 1000
Water 41.1 360 1000
Soil 55.4 720 1000
Sediment 0.0982 3.24e+003 0
Persistence Time: 243 hr