SMILES : O=C(OCC(C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 2-methylpropyl ester
CAS NUM: 000097-85-8
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 143.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.28 (Mean VP of Antoine & Grain methods)
MP (exp database): -80.7 deg C
BP (exp database): 148.6 deg C
VP (exp database): 4.33E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 412.1
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (20 deg C)
Exper. Ref: FLICK,EW (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1273 mg/L
Wat Sol (Exper. database match) = 1000.00
Exper. Ref: FLICK,EW (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.23E-004 atm-m3/mole
Group Method: 1.17E-003 atm-m3/mole
Exper Database: 8.22E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.971E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -1.474 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8531
Biowin2 (Non-Linear Model) : 0.9936
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0207 (weeks )
Biowin4 (Primary Survey Model) : 3.8686 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5766
Biowin6 (MITI Non-Linear Model): 0.7533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3839
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): 577 Pa (4.33 mm Hg)
Log Koa (Koawin est ): 4.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.2E-009
Octanol/air (Koa) model: 3.5E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.88E-007
Mackay model : 4.16E-007
Octanol/air (Koa) model: 2.8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4948 E-12 cm3/molecule-sec
Half-Life = 1.947 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.359 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 53.31
Log Koc: 1.727
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.383E-002 L/mol-sec
Kb Half-Life at pH 8: 336.653 days
Kb Half-Life at pH 7: 9.217 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.365 (BCF = 23.16)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 0.000822 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.792 hours
Half-Life from Model Lake : 123.4 hours (5.142 days)
Removal In Wastewater Treatment:
Total removal: 28.36 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.03 percent
Total to Air: 25.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.25 46.7 1000
Water 24.3 360 1000
Soil 67.3 720 1000
Sediment 0.228 3.24e+003 0
Persistence Time: 294 hr