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CAS Number: 50-78-2
SMILES : O=C(Oc(c(ccc1)C(=O)O)c1)C
CHEM : Benzoic acid, 2-(acetyloxy)-
MOL FOR: C9 H8 O4
MOL WT : 180.16
------------------------------ 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) = 1.13
Log Kow (Exper. database match) = 1.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.56E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00875 (Modified Grain method)
MP (exp database): 135 deg C
VP (exp database): 2.52E-05 mm Hg (3.36E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000309 mm Hg (25 deg C, exp database VP )
: 0.0411 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5295
log Kow used: 1.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4600 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11196 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-009 atm-m3/mole (1.32E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.30E-09 atm-m3/mole (1.32E-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: 2.937E-009 atm-m3/mole (2.976E-004 Pa-m3/mole)
VP: 6.56E-005 mm Hg (source: MPBPVP)
WS: 5.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.19 (exp database)
Log Kaw used: -7.275 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0128
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0291 (weeks )
Biowin4 (Primary Survey Model) : 3.8245 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9301
Biowin6 (MITI Non-Linear Model): 0.9379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8122
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): 0.0412 Pa (0.000309 mm Hg)
Log Koa (Koawin est ): 8.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.28E-005
Octanol/air (Koa) model: 7.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00262
Mackay model : 0.00579
Octanol/air (Koa) model: 0.0057
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3068 E-12 cm3/molecule-sec
Half-Life = 8.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 98.222 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00421 (Junge-Pankow, Mackay avg)
0.0057 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 5.602 L/kg (Kow method)
Log Koc: 0.748 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
Kb Half-Life at pH 8: 6.143 days
Kb Half-Life at pH 7: 61.430 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5110 days (HL = 0.03083 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.243 (BCF = 1.749)
Log BAF Arnot-Gobas method (upper trophic) = 0.243 (BAF = 1.749)
log Kow used: 1.19 (expkow database)
Volatilization from Water:
Henry LC: 1.3E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.045E+005 hours (2.519E+004 days)
Half-Life from Model Lake : 6.595E+006 hours (2.748E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.0277 196 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 639 hr