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CAS Number: 1466-76-8
SMILES : O=C(O)c(c(OC)ccc1)c1OC
CHEM : Benzoic acid, 2,6-dimethoxy-
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 0.94
Log Kow (Exper. database match) = 0.66
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00264 (Modified Grain method)
MP (exp database): 186 dec deg C
VP (exp database): 1.90E-07 mm Hg (2.53E-005 Pa) at 25 deg C
Subcooled liquid VP: 7.43E-006 mm Hg (25 deg C, exp database VP )
: 0.000991 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.468e+004
log Kow used: 0.66 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2232.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-010 atm-m3/mole (3.84E-005 Pa-m3/mole)
Group Method: 3.01E-008 atm-m3/mole (3.05E-003 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: 3.233E-010 atm-m3/mole (3.276E-005 Pa-m3/mole)
VP: 1.98E-005 mm Hg (source: MPBPVP)
WS: 1.47E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.66 (exp database)
Log Kaw used: -7.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1015
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7682 (weeks )
Biowin4 (Primary Survey Model) : 3.7469 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9631
Biowin6 (MITI Non-Linear Model): 0.9403
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0123
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): 0.000991 Pa (7.43E-006 mm Hg)
Log Koa (Koawin est ): 8.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00303
Octanol/air (Koa) model: 7.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0986
Mackay model : 0.195
Octanol/air (Koa) model: 0.00576
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.9924 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.426 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.147 (Junge-Pankow, Mackay avg)
0.00576 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 4.292 L/kg (Kow method)
Log Koc: 0.633 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0786 days (HL = 0.08345 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.102 (BCF = 1.265)
Log BAF Arnot-Gobas method (upper trophic) = 0.102 (BAF = 1.265)
log Kow used: 0.66 (expkow database)
Volatilization from Water:
Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.626E+004 hours (1094 days)
Half-Life from Model Lake : 2.865E+005 hours (1.194E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.23 2.85 1000
Water 36.4 360 1000
Soil 63.3 720 1000
Sediment 0.0819 3.24e+003 0
Persistence Time: 444 hr