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CAS Num: 000617-50-5
SMILES : O=C(OC(C)C)C(C)C
CHEM : PROPANOIC ACID, 2-METHYL-, 1-METHYLETHYL 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 121.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.02E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 120.7 deg C
VP (exp database): 1.60E+01 mm Hg (2.13E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1236
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3957.4 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: 1.14E-003 atm-m3/mole (1.16E+002 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: 2.107E-003 atm-m3/mole (2.135E+002 Pa-m3/mole)
VP: 15.2 mm Hg (source: MPBPVP)
WS: 1.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -1.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8597
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0517 (weeks )
Biowin4 (Primary Survey Model) : 3.8889 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5689
Biowin6 (MITI Non-Linear Model): 0.7487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3579
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): 2.13E+003 Pa (16 mm Hg)
Log Koa (Koawin est ): 3.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-009
Octanol/air (Koa) model: 1.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-008
Mackay model : 1.12E-007
Octanol/air (Koa) model: 1.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3745 E-12 cm3/molecule-sec
Half-Life = 2.445 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.341 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.16E-008 (Junge-Pankow, Mackay avg)
1.36E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.53 L/kg (MCI method)
Log Koc: 1.407 (MCI method)
Koc : 117.7 L/kg (Kow method)
Log Koc: 2.071 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec
Kb Half-Life at pH 8: 244.164 days
Kb Half-Life at pH 7: 6.685 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.112 (BCF = 12.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3603 days (HL = 0.04363 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.883 (BCF = 7.631)
Log BAF Arnot-Gobas method (upper trophic) = 0.883 (BAF = 7.631)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 0.00114 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.75 hours
Half-Life from Model Lake : 114.8 hours (4.782 days)
Removal In Wastewater Treatment:
Total removal: 33.62 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.80 percent
Total to Air: 31.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.7 58.7 1000
Water 44.7 360 1000
Soil 33.5 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 157 hr