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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

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