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CAS Number: 331-39-5
SMILES : c1c(O)c(O)ccc1C=CC(=O)O
CHEM : 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
MOL FOR: C9 H8 O4
MOL WT : 180.16
------------------------------ 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) = 1.11
Log Kow (Exper. database match) = 1.15
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.94E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.92E-006 (Modified Grain method)
MP (exp database): 225 dec deg C
Subcooled liquid VP: 4.09E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000545 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.407e+004
log Kow used: 1.15 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7241e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-016 atm-m3/mole (1.42E-011 Pa-m3/mole)
Group Method: 3.08E-017 atm-m3/mole (3.12E-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: 1.289E-013 atm-m3/mole (1.306E-008 Pa-m3/mole)
VP: 2.94E-008 mm Hg (source: MPBPVP)
WS: 5.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (exp database)
Log Kaw used: -14.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9661
Biowin2 (Non-Linear Model) : 0.9484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2784 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0528 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5228
Biowin6 (MITI Non-Linear Model): 0.4634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7510
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): 0.000545 Pa (4.09E-006 mm Hg)
Log Koa (Koawin est ): 15.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0055
Octanol/air (Koa) model: 605
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.166
Mackay model : 0.306
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.1105 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 44.7705 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.048 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.236 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.69 L/kg (MCI method)
Log Koc: 1.958 (MCI method)
Koc : 13.35 L/kg (Kow method)
Log Koc: 1.126 (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) = -1.6417 days (HL = 0.02282 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.194 (BCF = 1.565)
Log BAF Arnot-Gobas method (upper trophic) = 0.194 (BAF = 1.565)
log Kow used: 1.15 (expkow database)
Volatilization from Water:
Henry LC: 3.08E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.551E+013 hours (1.063E+012 days)
Half-Life from Model Lake : 2.783E+014 hours (1.16E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 2.8e-009 4.94 1000
Water 20.6 208 1000
Soil 79.3 416 1000
Sediment 0.0981 1.87e+003 0
Persistence Time: 452 hr