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CAS Number: 625-16-1
SMILES : O=C(OC(C)(C)CC)C
CHEM : 2-BUTANOL, 2-METHYL-, ACETATE
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 125.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.61E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1152
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3468 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-004 atm-m3/mole (5.52E+001 Pa-m3/mole)
Group Method: 4.77E-004 atm-m3/mole (4.83E+001 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: 1.799E-003 atm-m3/mole (1.823E+002 Pa-m3/mole)
VP: 12.1 mm Hg (source: MPBPVP)
WS: 1.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -1.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6758
Biowin2 (Non-Linear Model) : 0.9711
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8396 (weeks )
Biowin4 (Primary Survey Model) : 3.7354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7872
Biowin6 (MITI Non-Linear Model): 0.8928
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3814
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): 1.49E+003 Pa (11.2 mm Hg)
Log Koa (Koawin est ): 3.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-009
Octanol/air (Koa) model: 1.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.26E-008
Mackay model : 1.61E-007
Octanol/air (Koa) model: 1.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6928 E-12 cm3/molecule-sec
Half-Life = 6.318 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 75.821 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.17E-007 (Junge-Pankow, Mackay avg)
1.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.78 L/kg (MCI method)
Log Koc: 1.376 (MCI method)
Koc : 123.9 L/kg (Kow method)
Log Koc: 2.093 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.094E-003 L/mol-sec
Kb Half-Life at pH 8: 4.311 years
Kb Half-Life at pH 7: 43.111 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.136 (BCF = 13.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2410 days (HL = 0.05741 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.199)
Log BAF Arnot-Gobas method (upper trophic) = 0.964 (BAF = 9.199)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.565 hours
Half-Life from Model Lake : 123.7 hours (5.152 days)
Removal In Wastewater Treatment:
Total removal: 19.52 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.11 percent
Total to Air: 17.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.9 152 1000
Water 36.3 360 1000
Soil 42.8 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 222 hr