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CAS Number: 2150-47-2
SMILES : O=C(OC)c(c(O)cc(O)c1)c1
CHEM : Benzoic acid, 2,4-dihydroxy-, methyl ester
MOL FOR: C8 H8 O4
MOL WT : 168.15
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00389 (Modified Grain method)
MP (exp database): 118-121 deg C
Subcooled liquid VP: 0.000243 mm Hg (25 deg C, Mod-Grain method)
: 0.0324 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3666
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27146 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.73E-010 atm-m3/mole (4.79E-005 Pa-m3/mole)
Group Method: 2.74E-013 atm-m3/mole (2.78E-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: 1.762E-009 atm-m3/mole (1.786E-004 Pa-m3/mole)
VP: 2.92E-005 mm Hg (source: MPBPVP)
WS: 3.67E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -7.714 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.834
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0733
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0806 (weeks )
Biowin4 (Primary Survey Model) : 3.9135 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7091
Biowin6 (MITI Non-Linear Model): 0.8137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8035
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): 0.0324 Pa (0.000243 mm Hg)
Log Koa (Koawin est ): 9.834
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-005
Octanol/air (Koa) model: 0.00167
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00333
Mackay model : 0.00735
Octanol/air (Koa) model: 0.118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.5098 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.699 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00534 (Junge-Pankow, Mackay avg)
0.118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.1 L/kg (MCI method)
Log Koc: 2.053 (MCI method)
Koc : 232.2 L/kg (Kow method)
Log Koc: 2.366 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec
Kb Half-Life at pH 8: 3.451 years
Kb Half-Life at pH 7: 34.506 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.068 (BCF = 11.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4051 days (HL = 0.003934 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.453 (BCF = 2.841)
Log BAF Arnot-Gobas method (upper trophic) = 0.453 (BAF = 2.841)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 4.73E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.605E+006 hours (6.688E+004 days)
Half-Life from Model Lake : 1.751E+007 hours (7.296E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 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 0.00818 1.4 1000
Water 19.5 360 1000
Soil 80.4 720 1000
Sediment 0.124 3.24e+003 0
Persistence Time: 722 hr