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CAS Num: 000118-55-8
SMILES : O=C(Oc(cccc1)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, phenyl ester
MOL FOR: C13 H10 O3
MOL WT : 214.22
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000617 (Modified Grain method)
MP (exp database): 130.5 deg C
BP (exp database): 173 @ 12 mm Hg deg C
Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00702 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 76.7
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 150 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-006 atm-m3/mole (1.70E-001 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: 1.702E-008 atm-m3/mole (1.724E-003 Pa-m3/mole)
VP: 4.63E-006 mm Hg (source: MPBPVP)
WS: 76.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -4.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0636
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9444 (weeks )
Biowin4 (Primary Survey Model) : 3.8122 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5568
Biowin6 (MITI Non-Linear Model): 0.5884
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4480
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): 0.00703 Pa (5.27E-005 mm Hg)
Log Koa (Koawin est ): 7.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000427
Octanol/air (Koa) model: 2.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.033
Octanol/air (Koa) model: 0.00188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.5318 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.945 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0241 (Junge-Pankow, Mackay avg)
0.00188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1808 L/kg (MCI method)
Log Koc: 3.257 (MCI method)
Koc : 1378 L/kg (Kow method)
Log Koc: 3.139 (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 = 2.188 (BCF = 154 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2068 days (HL = 0.06212 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.417 (BCF = 26.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.417 (BAF = 26.09)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 511.6 hours (21.32 days)
Half-Life from Model Lake : 5703 hours (237.6 days)
Removal In Wastewater Treatment:
Total removal: 22.64 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.30 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.701 7.89 1000
Water 24 360 1000
Soil 73.8 720 1000
Sediment 1.43 3.24e+003 0
Persistence Time: 476 hr