This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 831-61-8
SMILES : O=C(OCC)c(cc(O)c(O)c1O)c1
CHEM : Benzoic acid, 3,4,5-trihydroxy-, ethyl ester
MOL FOR: C9 H10 O5
MOL WT : 198.18
------------------------------ 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) = 1.30
Log Kow (Exper. database match) = 1.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.99E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.32E-005 (Modified Grain method)
Subcooled liquid VP: 9.59E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00128 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.319e+004
log Kow used: 1.30 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5806.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.19E-017 atm-m3/mole (5.26E-012 Pa-m3/mole)
Group Method: 4.55E-017 atm-m3/mole (4.62E-012 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: 1.382E-011 atm-m3/mole (1.400E-006 Pa-m3/mole)
VP: 6.99E-007 mm Hg (source: MPBPVP)
WS: 1.32E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (exp database)
Log Kaw used: -14.673 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1748
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0706 (weeks )
Biowin4 (Primary Survey Model) : 3.9098 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7252
Biowin6 (MITI Non-Linear Model): 0.8030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0057
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): 0.00128 Pa (9.59E-006 mm Hg)
Log Koa (Koawin est ): 15.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00235
Octanol/air (Koa) model: 2.31E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0781
Mackay model : 0.158
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.7116 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.118 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 270.1 L/kg (MCI method)
Log Koc: 2.432 (MCI method)
Koc : 120 L/kg (Kow method)
Log Koc: 2.079 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.113E-002 L/mol-sec
Kb Half-Life at pH 8: 1.039 years
Kb Half-Life at pH 7: 10.392 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.525 (BCF = 3.348 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4501 days (HL = 0.0003547 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.112 (BCF = 1.294)
Log BAF Arnot-Gobas method (upper trophic) = 0.112 (BAF = 1.294)
log Kow used: 1.30 (expkow database)
Volatilization from Water:
Henry LC: 4.55E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.811E+013 hours (7.548E+011 days)
Half-Life from Model Lake : 1.976E+014 hours (8.234E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 8.87e-010 2.83 1000
Water 17.3 360 1000
Soil 82.5 720 1000
Sediment 0.208 3.24e+003 0
Persistence Time: 769 hr