SMILES : O=C(OC)CC(C)C
CHEM : Butanoic acid, 3-methyl-, methyl ester
CAS NUM: 000556-24-1
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 1.77
Log Kow (Exper. database match) = 1.82
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods)
BP (exp database): 116.5 deg C
VP (exp database): 1.40E+01 mm Hg at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2892
log Kow used: 1.82 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7255.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.10E-004 atm-m3/mole
Group Method: 3.97E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.672E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (exp database)
Log Kaw used: -1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0827 (weeks )
Biowin4 (Primary Survey Model) : 3.9091 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7103
Biowin6 (MITI Non-Linear Model): 0.8815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6294
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): 1.87E+003 Pa (14 mm Hg)
Log Koa (Koawin est ): 3.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-009
Octanol/air (Koa) model: 9.68E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-008
Mackay model : 1.29E-007
Octanol/air (Koa) model: 7.75E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2945 E-12 cm3/molecule-sec
Half-Life = 3.247 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.959 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 18.31
Log Koc: 1.263
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec
Kb Half-Life at pH 8: 1.231 years
Kb Half-Life at pH 7: 12.311 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.701 (BCF = 5.028)
log Kow used: 1.82 (expkow database)
Volatilization from Water:
Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.533 hours
Half-Life from Model Lake : 119.7 hours (4.988 days)
Removal In Wastewater Treatment:
Total removal: 17.00 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.77 percent
Total to Air: 15.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15 77.9 1000
Water 36 360 1000
Soil 48.9 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 230 hr