SMILES : O=C(OC(C)C)C(CC)C
CHEM : Butanoic acid, 2-methyl-, 1-methylethyl ester
CAS NUM: 066576-71-4
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): 5.34 (Mean VP of Antoine & Grain methods)
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 Estimate from Fragments:
Wat Sol (v1.01 est) = 1273 mg/L
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: 1.62E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.459E-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: -1.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.209
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): 653 Pa (4.9 mm Hg)
Log Koa (Koawin est ): 4.209
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.59E-009
Octanol/air (Koa) model: 3.97E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-007
Mackay model : 3.67E-007
Octanol/air (Koa) model: 3.18E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.6617 E-12 cm3/molecule-sec
Half-Life = 1.889 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.67E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 55.85
Log Koc: 1.747
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.092E-002 L/mol-sec
Kb Half-Life at pH 8: 2.011 years
Kb Half-Life at pH 7: 20.114 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: 0.00162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.16 hours
Half-Life from Model Lake : 118.8 hours (4.95 days)
Removal In Wastewater Treatment:
Total removal: 41.55 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 2.72 percent
Total to Air: 38.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.1 45.3 1000
Water 28.3 360 1000
Soil 60.3 720 1000
Sediment 0.266 3.24e+003 0
Persistence Time: 237 hr