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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