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CAS Number: 2150-38-1
SMILES : c(cc(c1)C(=O)OC)c(OC)c1OC
CHEM : BENZOIC ACID, 3,4-DIMETHOXY-, METHYL ESTER
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00222 (Modified Grain method)
VP (Pa, 25 deg C) : 0.296 (Modified Grain method)
MP (exp database): 60.8 deg C
BP (exp database): 283 deg C
Subcooled liquid VP: 0.00479 mm Hg (25 deg C, Mod-Grain method)
: 0.639 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2525
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1114.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-007 atm-m3/mole (1.23E-002 Pa-m3/mole)
Group Method: 1.20E-005 atm-m3/mole (1.21E+000 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: 2.270E-007 atm-m3/mole (2.300E-002 Pa-m3/mole)
VP: 0.00222 mm Hg (source: MPBPVP)
WS: 2.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -5.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0921
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7896 (weeks )
Biowin4 (Primary Survey Model) : 3.9479 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8885
Biowin6 (MITI Non-Linear Model): 0.9146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8390
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): 0.639 Pa (0.00479 mm Hg)
Log Koa (Koawin est ): 6.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.7E-006
Octanol/air (Koa) model: 1.47E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00017
Mackay model : 0.000376
Octanol/air (Koa) model: 0.000117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8529 E-12 cm3/molecule-sec
Half-Life = 1.362 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.344 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000273 (Junge-Pankow, Mackay avg)
0.000117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.15 L/kg (MCI method)
Log Koc: 1.449 (MCI method)
Koc : 60.88 L/kg (Kow method)
Log Koc: 1.784 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec
Kb Half-Life at pH 8: 107.024 days
Kb Half-Life at pH 7: 2.930 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.639 (BCF = 4.355 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3800 days (HL = 0.04169 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.428 (BCF = 2.682)
Log BAF Arnot-Gobas method (upper trophic) = 0.428 (BAF = 2.682)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 1.2E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 69.77 hours (2.907 days)
Half-Life from Model Lake : 878.6 hours (36.61 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.94 32.7 1000
Water 33.3 360 1000
Soil 63.7 720 1000
Sediment 0.0999 3.24e+003 0
Persistence Time: 400 hr