This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000607-88-5
SMILES : O=C(Oc(ccc(c1)C)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, 4-methylphenyl 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 354.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000416 (Modified Grain method)
Subcooled liquid VP: 2.64E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00352 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.02
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.056 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 : 1.85E-006 atm-m3/mole (1.88E-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: 4.255E-008 atm-m3/mole (4.312E-003 Pa-m3/mole)
VP: 3.12E-006 mm Hg (source: MPBPVP)
WS: 22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -4.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9835
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8165 (weeks )
Biowin4 (Primary Survey Model) : 3.7185 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5483
Biowin6 (MITI Non-Linear Model): 0.5348
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0466
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): 0.00352 Pa (2.64E-005 mm Hg)
Log Koa (Koawin est ): 8.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000852
Octanol/air (Koa) model: 7.6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0299
Mackay model : 0.0638
Octanol/air (Koa) model: 0.00605
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.3957 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.732 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0468 (Junge-Pankow, Mackay avg)
0.00605 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2901 L/kg (MCI method)
Log Koc: 3.462 (MCI method)
Koc : 2777 L/kg (Kow method)
Log Koc: 3.444 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.727E-001 L/mol-sec
Kb Half-Life at pH 8: 29.416 days
Kb Half-Life at pH 7: 294.159 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.549 (BCF = 353.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6468 days (HL = 0.2255 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.72)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 479.7 hours (19.99 days)
Half-Life from Model Lake : 5359 hours (223.3 days)
Removal In Wastewater Treatment:
Total removal: 49.09 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.57 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.663 7.46 1000
Water 23.7 360 1000
Soil 73.4 720 1000
Sediment 2.18 3.24e+003 0
Persistence Time: 479 hr