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CAS Num: 000118-57-0
SMILES : Oc(ccc1)c(c1)C(=O)Oc(ccc2NC(=O)C)cc2
CHEM : BENZOIC ACID, 2-HYDROXY-, 4-(ACETYLAMINO)PHENYL ESTER
MOL FOR: C15 H13 N1 O4
MOL WT : 271.27
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 462.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.49E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 9.98E-008 (Modified Grain method)
MP (exp database): 187 deg C
Subcooled liquid VP: 3.7E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.94E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 216.2
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 307.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-012 atm-m3/mole (1.95E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.237E-012 atm-m3/mole (1.253E-007 Pa-m3/mole)
VP: 7.49E-010 mm Hg (source: MPBPVP)
WS: 216 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -10.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1185
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7421 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9304 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5058
Biowin6 (MITI Non-Linear Model): 0.3764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3222
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.93E-006 Pa (3.7E-008 mm Hg)
Log Koa (Koawin est ): 13.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.608
Octanol/air (Koa) model: 2.65
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.956
Mackay model : 0.98
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.7430 E-12 cm3/molecule-sec
Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.968 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 435.4 L/kg (MCI method)
Log Koc: 2.639 (MCI method)
Koc : 418.4 L/kg (Kow method)
Log Koc: 2.622 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec
Kb Half-Life at pH 8: 19.660 days
Kb Half-Life at pH 7: 196.599 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.598 (BCF = 39.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6409 days (HL = 0.02286 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.948 (BCF = 8.867)
Log BAF Arnot-Gobas method (upper trophic) = 0.948 (BAF = 8.867)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.996E+008 hours (2.082E+007 days)
Half-Life from Model Lake : 5.451E+009 hours (2.271E+008 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 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 0.000382 6.46 1000
Water 12.8 900 1000
Soil 86.9 1.8e+003 1000
Sediment 0.308 8.1e+003 0
Persistence Time: 1.78e+003 hr