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CAS Num: 000598-98-1
SMILES : O=C(C(C)(C)C)OC
CHEM : Propanoic acid, 2,2-dimethyl-, methyl ester
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.74
Log Kow (Exper. database match) = 1.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 102.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 35.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.76E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 101.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2835
log Kow used: 1.83 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10656 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.25E-04 atm-m3/mole (4.31E+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: 1.925E-003 atm-m3/mole (1.950E+002 Pa-m3/mole)
VP: 35.7 mm Hg (source: MPBPVP)
WS: 2.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.83 (exp database)
Log Kaw used: -1.760 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6825
Biowin2 (Non-Linear Model) : 0.9762
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8706 (weeks )
Biowin4 (Primary Survey Model) : 3.7557 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7796
Biowin6 (MITI Non-Linear Model): 0.8904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3554
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): 4.52E+003 Pa (33.9 mm Hg)
Log Koa (Koawin est ): 3.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-010
Octanol/air (Koa) model: 9.55E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-008
Mackay model : 5.31E-008
Octanol/air (Koa) model: 7.64E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7194 E-12 cm3/molecule-sec
Half-Life = 14.867 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.85E-008 (Junge-Pankow, Mackay avg)
7.64E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.11 L/kg (MCI method)
Log Koc: 1.118 (MCI method)
Koc : 74.43 L/kg (Kow method)
Log Koc: 1.872 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec
Kb Half-Life at pH 8: 3.551 years
Kb Half-Life at pH 7: 35.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.874 (BCF = 7.489 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.665 (BCF = 4.62)
Log BAF Arnot-Gobas method (upper trophic) = 0.665 (BAF = 4.62)
log Kow used: 1.83 (expkow database)
Volatilization from Water:
Henry LC: 0.000425 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.585 hours
Half-Life from Model Lake : 118.6 hours (4.94 days)
Removal In Wastewater Treatment:
Total removal: 17.80 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.76 percent
Total to Air: 15.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 26 357 1000
Water 38 360 1000
Soil 35.9 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 219 hr