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CAS Number: 93-99-2
SMILES : O=C(Oc(cccc1)c1)c(cccc2)c2
CHEM : Benzoic acid, phenyl ester
MOL FOR: C13 H10 O2
MOL WT : 198.22
------------------------------ 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) = 3.04
Log Kow (Exper. database match) = 3.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000341 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0454 (Modified Grain method)
MP (exp database): 71 deg C
BP (exp database): 314 deg C
VP (exp database): 1.70E-03 mm Hg (2.27E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00485 mm Hg (25 deg C, exp database VP )
: 0.646 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.39
log Kow used: 3.59 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.329 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-005 atm-m3/mole (1.30E+000 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: 2.317E-006 atm-m3/mole (2.347E-001 Pa-m3/mole)
VP: 0.000341 mm Hg (source: MPBPVP)
WS: 38.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (exp database)
Log Kaw used: -3.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0835
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9454 (weeks )
Biowin4 (Primary Survey Model) : 3.8005 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5483
Biowin6 (MITI Non-Linear Model): 0.6108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4900
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): 0.647 Pa (0.00485 mm Hg)
Log Koa (Koawin est ): 6.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64E-006
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000168
Mackay model : 0.000371
Octanol/air (Koa) model: 0.000146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7884 E-12 cm3/molecule-sec
Half-Life = 2.823 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.880 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000269 (Junge-Pankow, Mackay avg)
0.000146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1379 L/kg (MCI method)
Log Koc: 3.140 (MCI method)
Koc : 700.2 L/kg (Kow method)
Log Koc: 2.845 (Kow method)
Experimental Log Koc: 3.16 (database)
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 v3.01):
Log BCF from regression-based method = 2.036 (BCF = 108.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1006 days (HL = 0.07932 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.498 (BCF = 31.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.498 (BAF = 31.5)
log Kow used: 3.59 (expkow database)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.84 hours (2.743 days)
Half-Life from Model Lake : 836.3 hours (34.84 days)
Removal In Wastewater Treatment:
Total removal: 15.80 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.00 percent
Total to Air: 0.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.45 67.8 1000
Water 23.4 360 1000
Soil 72.1 720 1000
Sediment 1.1 3.24e+003 0
Persistence Time: 481 hr