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CAS Number: 623-96-1

SMILES : O=C(OCCC)OCCC

CHEM : Carbonic acid, dipropyl ester

MOL FOR: C7 H14 O3

MOL WT : 146.19

------------------------------ 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) = 2.20

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 186.96 (Adapted Stein & Brown method)

Melting Pt (deg C): -71.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 229 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 168 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1046

log Kow used: 2.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 980.64 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.93E-003 atm-m3/mole (1.95E+002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.163E-004 atm-m3/mole (3.205E+001 Pa-m3/mole)

VP: 1.72 mm Hg (source: MPBPVP)

WS: 1.05E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.20 (KowWin est)

Log Kaw used: -1.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.303

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6779

Biowin2 (Non-Linear Model) : 0.7176

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8761 (weeks )

Biowin4 (Primary Survey Model) : 3.6368 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4757

Biowin6 (MITI Non-Linear Model): 0.5156

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7809

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): 208 Pa (1.56 mm Hg)

Log Koa (Koawin est ): 3.303

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.44E-008

Octanol/air (Koa) model: 4.93E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.21E-007

Mackay model : 1.15E-006

Octanol/air (Koa) model: 3.95E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.3084 E-12 cm3/molecule-sec

Half-Life = 1.696 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.346 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.37E-007 (Junge-Pankow, Mackay avg)

3.95E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 31.74 L/kg (MCI method)

Log Koc: 1.502 (MCI method)

Koc : 81.79 L/kg (Kow method)

Log Koc: 1.913 (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 = 1.117 (BCF = 13.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6494 days (HL = 0.2242 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.146 (BCF = 14)

Log BAF Arnot-Gobas method (upper trophic) = 1.146 (BAF = 14)

log Kow used: 2.20 (estimated)

Volatilization from Water:

Henry LC: 0.00193 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.601 hours

Half-Life from Model Lake : 118.8 hours (4.952 days)

Removal In Wastewater Treatment:

Total removal: 44.92 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 1.61 percent

Total to Air: 43.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 21.1 40.7 1000

Water 49.7 360 1000

Soil 29.1 720 1000

Sediment 0.157 3.24e+003 0

Persistence Time: 135 hr

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