SMILES : O=COCCC(C)C
CHEM : 1-Butanol, 3-methyl-, formate
CAS NUM: 000110-45-2
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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 113.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -59.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.5 deg C
BP (exp database): 123.5 deg C
VP (exp database): 1.53E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3543
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4415 mg/L
Wat Sol (Exper. database match) = 3500.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.46E-004 atm-m3/mole
Group Method: 9.30E-004 atm-m3/mole
Exper Database: 6.74E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.781E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -1.560 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.280
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) : 0.7593
Biowin6 (MITI Non-Linear Model): 0.9181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7349
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): 2.04E+003 Pa (15.3 mm Hg)
Log Koa (Koawin est ): 3.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-009
Octanol/air (Koa) model: 4.68E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-008
Mackay model : 1.18E-007
Octanol/air (Koa) model: 3.74E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9719 E-12 cm3/molecule-sec
Half-Life = 1.791 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.493 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.54E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 20.86
Log Koc: 1.319
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
Kb Half-Life at pH 8: 15.304 hours
Kb Half-Life at pH 7: 6.376 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.622 (BCF = 4.187)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 0.000674 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.553 hours
Half-Life from Model Lake : 112.6 hours (4.691 days)
Removal In Wastewater Treatment:
Total removal: 24.07 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.60 percent
Total to Air: 22.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.6 43 1000
Water 43.2 360 1000
Soil 41 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 174 hr