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CAS Number: 1083-41-6
SMILES : O=C(OCCCC)c(cc(O)c(O)c1O)c1
CHEM : Butyl gallate
MOL FOR: C11 H14 O5
MOL WT : 226.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.28
Log Kow (Exper. database match) = 2.41
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43E-005 (Modified Grain method)
Subcooled liquid VP: 2.18E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000291 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1060
log Kow used: 2.41 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 558.99 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.15E-017 atm-m3/mole (9.27E-012 Pa-m3/mole)
Group Method: 9.09E-017 atm-m3/mole (9.21E-012 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: 3.005E-011 atm-m3/mole (3.045E-006 Pa-m3/mole)
VP: 1.07E-007 mm Hg (source: MPBPVP)
WS: 1.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (exp database)
Log Kaw used: -14.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2699
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3069 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1384 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7406
Biowin6 (MITI Non-Linear Model): 0.8107
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7399
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): 0.000291 Pa (2.18E-006 mm Hg)
Log Koa (Koawin est ): 16.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0103
Octanol/air (Koa) model: 1.69E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.272
Mackay model : 0.452
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.6171 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.362 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 897.2 L/kg (MCI method)
Log Koc: 2.953 (MCI method)
Koc : 493.3 L/kg (Kow method)
Log Koc: 2.693 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec
Kb Half-Life at pH 8: 1.225 years
Kb Half-Life at pH 7: 12.246 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.257 (BCF = 18.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0984 days (HL = 0.0007972 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.541 (BCF = 3.473)
Log BAF Arnot-Gobas method (upper trophic) = 0.541 (BAF = 3.473)
log Kow used: 2.41 (expkow database)
Volatilization from Water:
Henry LC: 9.09E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.688E+012 hours (4.037E+011 days)
Half-Life from Model Lake : 1.057E+014 hours (4.404E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.88e-009 2.74 1000
Water 18.4 208 1000
Soil 81.2 416 1000
Sediment 0.414 1.87e+003 0
Persistence Time: 465 hr