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CAS Num: 000123-92-2
SMILES : O=C(OCCC(C)C)C
CHEM : 1-Butanol, 3-methyl-, acetate
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ 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) = 2.26
Log Kow (Exper. database match) = 2.25
Exper. Ref: DAYLIGHT (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 134.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.67 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 756 (Mean VP of Antoine & Grain methods)
MP (exp database): -78.5 deg C
BP (exp database): 142.5 deg C
VP (exp database): 5.60E+00 mm Hg (7.47E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1100
log Kow used: 2.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2361.4 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: 5.35E-004 atm-m3/mole (5.42E+001 Pa-m3/mole)
Exper Database: 5.87E-04 atm-m3/mole (5.95E+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: 8.830E-004 atm-m3/mole (8.947E+001 Pa-m3/mole)
VP: 5.67 mm Hg (source: MPBPVP)
WS: 1.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (exp database)
Log Kaw used: -1.620 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.870
Log Koa (experimental database): 3.940
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8597
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0517 (weeks )
Biowin4 (Primary Survey Model) : 3.8889 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7180
Biowin6 (MITI Non-Linear Model): 0.8840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6553
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): 747 Pa (5.6 mm Hg)
Log Koa (Exp database): 3.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-009
Octanol/air (Koa) model: 2.14E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.45E-007
Mackay model : 3.21E-007
Octanol/air (Koa) model: 1.71E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0141 E-12 cm3/molecule-sec
Half-Life = 1.778 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.342 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.33E-007 (Junge-Pankow, Mackay avg)
1.71E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.42 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 127.1 L/kg (Kow method)
Log Koc: 2.104 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.152 (BCF = 14.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3475 days (HL = 0.04493 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.364)
Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.364)
log Kow used: 2.25 (expkow database)
Volatilization from Water:
Henry LC: 0.000587 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.302 hours
Half-Life from Model Lake : 120.8 hours (5.033 days)
Removal In Wastewater Treatment:
Total removal: 22.34 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.09 percent
Total to Air: 20.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.5 42.7 1000
Water 39.6 360 1000
Soil 46.7 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 194 hr