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CAS Number: 118-41-2
SMILES : O=C(O)c(cc(OC)c(OC)c1OC)c1
CHEM : Benzoic acid, 3,4,5-trimethoxy-
MOL FOR: C10 H12 O5
MOL WT : 212.20
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00092 (Modified Grain method)
MP (exp database): 172.3 deg C
Subcooled liquid VP: 0.000231 mm Hg (25 deg C, Mod-Grain method)
: 0.0308 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2482
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 269.98 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 : 2.24E-011 atm-m3/mole (2.27E-006 Pa-m3/mole)
Group Method: 2.45E-008 atm-m3/mole (2.48E-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: 7.762E-010 atm-m3/mole (7.865E-005 Pa-m3/mole)
VP: 6.9E-006 mm Hg (source: MPBPVP)
WS: 2.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -9.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2191
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6437 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7807 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0612
Biowin6 (MITI Non-Linear Model): 0.9573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2061
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0308 Pa (0.000231 mm Hg)
Log Koa (Koawin est ): 10.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.74E-005
Octanol/air (Koa) model: 0.00658
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00351
Mackay model : 0.00773
Octanol/air (Koa) model: 0.345
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.9743 E-12 cm3/molecule-sec
Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00562 (Junge-Pankow, Mackay avg)
0.345 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.66 L/kg (MCI method)
Log Koc: 1.336 (MCI method)
Koc : 10.87 L/kg (Kow method)
Log Koc: 1.036 (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) = -1.0233 days (HL = 0.09478 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.455 (BCF = 2.85)
Log BAF Arnot-Gobas method (upper trophic) = 0.455 (BAF = 2.85)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.481E+004 hours (1451 days)
Half-Life from Model Lake : 3.799E+005 hours (1.583E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.136 4.35 1000
Water 32.4 900 1000
Soil 67.4 1.8e+003 1000
Sediment 0.0952 8.1e+003 0
Persistence Time: 941 hr