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CAS Num: 000087-22-9
SMILES : O=C(OCCc(cccc1)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, 2-phenylethyl ester
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ 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) = 4.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 366.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)
Subcooled liquid VP: 1.32E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00176 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.856
log Kow used: 4.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2185 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 : 4.87E-007 atm-m3/mole (4.94E-002 Pa-m3/mole)
Group Method: 6.29E-011 atm-m3/mole (6.37E-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: 5.640E-008 atm-m3/mole (5.715E-003 Pa-m3/mole)
VP: 1.39E-006 mm Hg (source: MPBPVP)
WS: 7.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (KowWin est)
Log Kaw used: -4.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1050
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8075 (weeks )
Biowin4 (Primary Survey Model) : 3.7032 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4670
Biowin6 (MITI Non-Linear Model): 0.4631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3522
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): 0.00176 Pa (1.32E-005 mm Hg)
Log Koa (Koawin est ): 9.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0017
Octanol/air (Koa) model: 0.000778
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.058
Mackay model : 0.12
Octanol/air (Koa) model: 0.0586
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7456 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.847 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.089 (Junge-Pankow, Mackay avg)
0.0586 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6005 L/kg (MCI method)
Log Koc: 3.778 (MCI method)
Koc : 4802 L/kg (Kow method)
Log Koc: 3.681 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec
Kb Half-Life at pH 8: 172.299 days
Kb Half-Life at pH 7: 4.717 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.836 (BCF = 685 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1111 days (HL = 0.07743 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.523 (BCF = 33.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.523 (BAF = 33.35)
log Kow used: 4.80 (estimated)
Volatilization from Water:
Henry LC: 4.87E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1873 hours (78.04 days)
Half-Life from Model Lake : 2.056E+004 hours (856.8 days)
Removal In Wastewater Treatment:
Total removal: 70.37 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 69.74 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 0.947 13.7 1000
Water 22.1 360 1000
Soil 73 720 1000
Sediment 4.02 3.24e+003 0
Persistence Time: 518 hr