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CAS Number: 35285-68-8
SMILES : O([Na])c1ccc(C(=O)OCC)cc1
CHEM : Benzoic acid, 4-hydroxy-, ethyl ester, sodium salt
MOL FOR: C9 H9 O3 Na1
MOL WT : 188.16
------------------------------ 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) = -0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.66E-008 (Modified Grain method)
Subcooled liquid VP: 2.72E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.63E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.656e+005
log Kow used: -0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1382.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.55E-009 atm-m3/mole (8.66E-004 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: 2.563E-016 atm-m3/mole (2.597E-011 Pa-m3/mole)
VP: 2.75E-010 mm Hg (source: MPBPVP)
WS: 2.66E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.85 (KowWin est)
Log Kaw used: -6.456 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9584
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0285 (weeks )
Biowin4 (Primary Survey Model) : 3.8766 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7084
Biowin6 (MITI Non-Linear Model): 0.8310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6534
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): 3.63E-006 Pa (2.72E-008 mm Hg)
Log Koa (Koawin est ): 5.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.827
Octanol/air (Koa) model: 9.91E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 7.93E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6132 E-12 cm3/molecule-sec
Half-Life = 1.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.902 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
7.93E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 157.3 L/kg (MCI method)
Log Koc: 2.197 (MCI method)
Koc : 3.599 L/kg (Kow method)
Log Koc: 0.556 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec
Kb Half-Life at pH 8: 202.433 days
Kb Half-Life at pH 7: 5.542 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.297 (BCF = 19.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1139 days (HL = 0.07693 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.168 (BCF = 14.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.168 (BAF = 14.71)
log Kow used: 2.47 (expkow database)
Volatilization from Water:
Henry LC: 8.55E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.393E+004 hours (3914 days)
Half-Life from Model Lake : 1.025E+006 hours (4.27E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.793 29.8 1000
Water 21.2 360 1000
Soil 77.8 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 612 hr