SMILES : O=C(OCC(C)C)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 2-methylpropyl ester
CAS NUM: 000589-59-3
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68 (Mean VP of Antoine & Grain methods)
BP (exp database): 168.5 deg C
VP (exp database): 1.84E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 136.1
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 405.63 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.60E-004 atm-m3/mole
Group Method: 1.28E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.570E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -1.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8464
Biowin2 (Non-Linear Model) : 0.9922
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9897 (weeks )
Biowin4 (Primary Survey Model) : 3.8484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5842
Biowin6 (MITI Non-Linear Model): 0.7578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4099
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): 245 Pa (1.84 mm Hg)
Log Koa (Koawin est ): 4.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-008
Octanol/air (Koa) model: 9.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.42E-007
Mackay model : 9.78E-007
Octanol/air (Koa) model: 7.4E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6358 E-12 cm3/molecule-sec
Half-Life = 1.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.809 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.1E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 96.32
Log Koc: 1.984
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec
Kb Half-Life at pH 8: 2.391 years
Kb Half-Life at pH 7: 23.911 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.743 (BCF = 55.33)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 0.00128 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.539 hours
Half-Life from Model Lake : 125.8 hours (5.24 days)
Removal In Wastewater Treatment:
Total removal: 38.54 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 6.00 percent
Total to Air: 32.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.44 33.6 1000
Water 20 360 1000
Soil 74.1 720 1000
Sediment 0.461 3.24e+003 0
Persistence Time: 338 hr