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CAS Number: 613-78-5
SMILES : c(ccc1cc2OC(=O)c(ccc3)c(O)c3)cc1cc2
CHEM : BENZOIC ACID, 2-HYDROXY-, 2-NAPHTHALENYL ESTER
MOL FOR: C17 H12 O3
MOL WT : 264.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05E-005 (Modified Grain method)
MP (exp database): 95.5 deg C
Subcooled liquid VP: 7.4E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.87E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.048
log Kow used: 5.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6543 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-007 atm-m3/mole (1.66E-002 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: 1.323E-008 atm-m3/mole (1.340E-003 Pa-m3/mole)
VP: 1.54E-007 mm Hg (source: MPBPVP)
WS: 4.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.00 (KowWin est)
Log Kaw used: -5.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9117
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8117 (weeks )
Biowin4 (Primary Survey Model) : 3.7351 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4243
Biowin6 (MITI Non-Linear Model): 0.2999
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0389
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): 9.87E-005 Pa (7.4E-007 mm Hg)
Log Koa (Koawin est ): 10.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0304
Octanol/air (Koa) model: 0.00366
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.523
Mackay model : 0.709
Octanol/air (Koa) model: 0.227
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7977 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.431 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.616 (Junge-Pankow, Mackay avg)
0.227 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.915E+004 L/kg (MCI method)
Log Koc: 4.282 (MCI method)
Koc : 6194 L/kg (Kow method)
Log Koc: 3.792 (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 v3.01):
Log BCF from regression-based method = 2.964 (BCF = 919.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1338 days (HL = 0.7349 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.473 (BCF = 296.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.474 (BAF = 297.8)
log Kow used: 5.00 (estimated)
Volatilization from Water:
Henry LC: 1.64E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5805 hours (241.9 days)
Half-Life from Model Lake : 6.347E+004 hours (2644 days)
Removal In Wastewater Treatment:
Total removal: 77.70 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.02 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 0.349 4.86 1000
Water 19.9 360 1000
Soil 68.7 720 1000
Sediment 11 3.24e+003 0
Persistence Time: 555 hr