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CAS Num: 003938-95-2
SMILES : O=C(OCC)C(C)(C)C
CHEM : Propanoic acid, 2,2-dimethyl-, ethyl ester
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 125.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.24E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -89.5 deg C
BP (exp database): 118.4 deg C
VP (exp database): 1.78E+01 mm Hg (2.37E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1152
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3468 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-004 atm-m3/mole (5.52E+001 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: 2.498E-003 atm-m3/mole (2.531E+002 Pa-m3/mole)
VP: 16.8 mm Hg (source: MPBPVP)
WS: 1.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -1.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6758
Biowin2 (Non-Linear Model) : 0.9711
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8396 (weeks )
Biowin4 (Primary Survey Model) : 3.7354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7872
Biowin6 (MITI Non-Linear Model): 0.8928
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3814
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.37E+003 Pa (17.8 mm Hg)
Log Koa (Koawin est ): 3.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-009
Octanol/air (Koa) model: 1.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.57E-008
Mackay model : 1.01E-007
Octanol/air (Koa) model: 1.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1635 E-12 cm3/molecule-sec
Half-Life = 4.944 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 59.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.34E-008 (Junge-Pankow, Mackay avg)
1.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.9 L/kg (MCI method)
Log Koc: 1.378 (MCI method)
Koc : 123.9 L/kg (Kow method)
Log Koc: 2.093 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
Kb Half-Life at pH 8: 3.759 years
Kb Half-Life at pH 7: 37.592 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.136 (BCF = 13.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2410 days (HL = 0.05741 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.199)
Log BAF Arnot-Gobas method (upper trophic) = 0.964 (BAF = 9.199)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 0.000545 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.39 hours
Half-Life from Model Lake : 121.7 hours (5.073 days)
Removal In Wastewater Treatment:
Total removal: 21.27 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.08 percent
Total to Air: 19.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.7 119 1000
Water 37.5 360 1000
Soil 41.7 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 209 hr