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CAS Number: 2524-37-0
SMILES : O=C(OCC)c(c(cc(O)c1)C)c1O
CHEM : Benzoic acid, 2,4-dihydroxy-6-methyl-, ethyl ester
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.72E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000496 (Modified Grain method)
MP (exp database): 132 deg C
Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00587 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 346.9
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2743.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Salicylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.93E-010 atm-m3/mole (7.02E-005 Pa-m3/mole)
Group Method: 3.97E-013 atm-m3/mole (4.02E-008 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: 2.768E-009 atm-m3/mole (2.805E-004 Pa-m3/mole)
VP: 3.72E-006 mm Hg (source: MPBPVP)
WS: 347 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -7.548 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1146
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9437 (weeks )
Biowin4 (Primary Survey Model) : 3.8045 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7083
Biowin6 (MITI Non-Linear Model): 0.7826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5532
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): 0.00587 Pa (4.4E-005 mm Hg)
Log Koa (Koawin est ): 10.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000511
Octanol/air (Koa) model: 0.0125
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0181
Mackay model : 0.0393
Octanol/air (Koa) model: 0.501
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.0777 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.635 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0287 (Junge-Pankow, Mackay avg)
0.501 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 337.4 L/kg (MCI method)
Log Koc: 2.528 (MCI method)
Koc : 873.2 L/kg (Kow method)
Log Koc: 2.941 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.012E-003 L/mol-sec
Kb Half-Life at pH 8: 3.653 years
Kb Half-Life at pH 7: 36.534 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.753 (BCF = 56.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3092 days (HL = 0.004906 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.25)
Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.25)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 6.93E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.183E+006 hours (4.931E+004 days)
Half-Life from Model Lake : 1.291E+007 hours (5.379E+005 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 0.0115 1.27 1000
Water 17.8 360 1000
Soil 81.9 720 1000
Sediment 0.255 3.24e+003 0
Persistence Time: 728 hr