SMILES : O=C(OCCC(C)C)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 3-methylbutyl ester
CAS NUM: 000659-70-1
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 186.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.581 (Mean VP of Antoine & Grain methods)
BP (exp database): 190.4 deg C
VP (exp database): 8.86E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.59
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.23 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.27E-003 atm-m3/mole
Group Method: 1.81E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.953E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -1.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.945
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8397
Biowin2 (Non-Linear Model) : 0.9905
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9587 (weeks )
Biowin4 (Primary Survey Model) : 3.8282 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5919
Biowin6 (MITI Non-Linear Model): 0.7623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4359
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): 118 Pa (0.886 mm Hg)
Log Koa (Koawin est ): 4.945
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-008
Octanol/air (Koa) model: 2.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.17E-007
Mackay model : 2.03E-006
Octanol/air (Koa) model: 1.73E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0488 E-12 cm3/molecule-sec
Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.184 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 177.6
Log Koc: 2.250
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.121 (BCF = 132.2)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.472 hours
Half-Life from Model Lake : 129.3 hours (5.387 days)
Removal In Wastewater Treatment:
Total removal: 50.08 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 13.92 percent
Total to Air: 36.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.01 28.4 1000
Water 17.2 360 1000
Soil 77.7 720 1000
Sediment 1.06 3.24e+003 0
Persistence Time: 379 hr