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CAS Num: 000094-26-8
SMILES : O=C(OCCCC)c(ccc(O)c1)c1
CHEM : Benzoic acid, 4-hydroxy-, butyl ester
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 3.47
Log Kow (Exper. database match) = 3.57
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000251 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0335 (Modified Grain method)
MP (exp database): 68.5 deg C
Subcooled liquid VP: 0.000645 mm Hg (25 deg C, Mod-Grain method)
: 0.0859 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 159
log Kow used: 3.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 207 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 132.87 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.45E-009 atm-m3/mole (8.56E-004 Pa-m3/mole)
Group Method: 6.00E-009 atm-m3/mole (6.08E-004 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: 4.034E-007 atm-m3/mole (4.088E-002 Pa-m3/mole)
VP: 0.000251 mm Hg (source: MPBPVP)
WS: 159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (exp database)
Log Kaw used: -6.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.032
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0535
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2649 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1052 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7238
Biowin6 (MITI Non-Linear Model): 0.8377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3876
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): 0.086 Pa (0.000645 mm Hg)
Log Koa (Koawin est ): 10.032
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E-005
Octanol/air (Koa) model: 0.00264
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00126
Mackay model : 0.00278
Octanol/air (Koa) model: 0.175
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.4808 E-12 cm3/molecule-sec
Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.291 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00202 (Junge-Pankow, Mackay avg)
0.175 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 522.3 L/kg (MCI method)
Log Koc: 2.718 (MCI method)
Koc : 1002 L/kg (Kow method)
Log Koc: 3.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec
Kb Half-Life at pH 8: 4.305 years
Kb Half-Life at pH 7: 43.052 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.022 (BCF = 105.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1816 days (HL = 0.06582 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.52)
log Kow used: 3.57 (expkow database)
Volatilization from Water:
Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.36E+005 hours (5666 days)
Half-Life from Model Lake : 1.484E+006 hours (6.182E+004 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 0.162 16.6 1000
Water 19.2 208 1000
Soil 80.3 416 1000
Sediment 0.289 1.87e+003 0
Persistence Time: 443 hr