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CAS Num: 000118-58-1
SMILES : O=C(OCc(cccc1)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, phenylmethyl ester
MOL FOR: C14 H12 O3
MOL WT : 228.25
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 354.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0024 (Modified Grain method)
MP (exp database): 130.5 deg C
BP (exp database): 320 deg C
Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)
: 0.0274 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 24.59
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.419 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 : 3.67E-007 atm-m3/mole (3.72E-002 Pa-m3/mole)
Group Method: 2.87E-011 atm-m3/mole (2.91E-006 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: 2.198E-007 atm-m3/mole (2.228E-002 Pa-m3/mole)
VP: 1.8E-005 mm Hg (source: MPBPVP)
WS: 24.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -4.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0570
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9134 (weeks )
Biowin4 (Primary Survey Model) : 3.7920 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4593
Biowin6 (MITI Non-Linear Model): 0.4570
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4406
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): 0.0273 Pa (0.000205 mm Hg)
Log Koa (Koawin est ): 9.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00011
Octanol/air (Koa) model: 0.000334
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00395
Mackay model : 0.0087
Octanol/air (Koa) model: 0.026
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.2530 E-12 cm3/molecule-sec
Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.439 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00633 (Junge-Pankow, Mackay avg)
0.026 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3295 L/kg (MCI method)
Log Koc: 3.518 (MCI method)
Koc : 2572 L/kg (Kow method)
Log Koc: 3.410 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec
Kb Half-Life at pH 8: 63.443 days
Kb Half-Life at pH 7: 1.737 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.512 (BCF = 324.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4283 days (HL = 0.0373 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.220 (BAF = 16.59)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 3.67E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2412 hours (100.5 days)
Half-Life from Model Lake : 2.644E+004 hours (1102 days)
Removal In Wastewater Treatment:
Total removal: 45.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.36 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 14.9 1000
Water 22.5 360 1000
Soil 74.2 720 1000
Sediment 2.33 3.24e+003 0
Persistence Time: 513 hr