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CAS Num: 032665-23-9
SMILES : O=C(OC(C)C)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 1-methylethyl ester
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.43):
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): 5.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 773 (Mean VP of Antoine & Grain methods)
BP (exp database): 142 deg C
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 v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-004 atm-m3/mole (7.33E+001 Pa-m3/mole)
Group Method: 1.25E-003 atm-m3/mole (1.27E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.671E-003 atm-m3/mole (2.706E+002 Pa-m3/mole)
VP: 5.8 mm Hg (source: MPBPVP)
WS: 412 mg/L (source: WSKOWWIN)
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): 711 Pa (5.33 mm Hg)
Log Koa (Koawin est ): 4.209
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-009
Octanol/air (Koa) model: 3.97E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-007
Mackay model : 3.38E-007
Octanol/air (Koa) model: 3.18E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.5155 E-12 cm3/molecule-sec
Half-Life = 1.642 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.700 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.45E-007 (Junge-Pankow, Mackay avg)
3.18E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.6 L/kg (MCI method)
Log Koc: 1.659 (MCI method)
Koc : 219.7 L/kg (Kow method)
Log Koc: 2.342 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.266E-002 L/mol-sec
Kb Half-Life at pH 8: 1.734 years
Kb Half-Life at pH 7: 17.342 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.436 (BCF = 27.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2211 days (HL = 0.0601 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.202 (BCF = 15.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.202 (BAF = 15.94)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 0.00125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.788 hours
Half-Life from Model Lake : 120.2 hours (5.008 days)
Removal In Wastewater Treatment:
Total removal: 36.12 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.85 percent
Total to Air: 33.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16 39.4 1000
Water 41.9 360 1000
Soil 42 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 166 hr