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CAS Num: 000121-79-9
SMILES : O=C(OCCC)c(cc(O)c(O)c1O)c1
CHEM : Benzoic acid, 3,4,5-trihydroxy-, propyl ester
MOL FOR: C10 H12 O5
MOL WT : 212.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.79
Log Kow (Exper. database match) = 1.80
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 363.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.43E-005 (Modified Grain method)
MP (exp database): 130 deg C
Subcooled liquid VP: 4.58E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000611 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4176
log Kow used: 1.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1805.6 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 : 6.89E-017 atm-m3/mole (6.98E-012 Pa-m3/mole)
Group Method: 6.43E-017 atm-m3/mole (6.52E-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: 2.728E-011 atm-m3/mole (2.764E-006 Pa-m3/mole)
VP: 4.08E-007 mm Hg (source: MPBPVP)
WS: 4.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (exp database)
Log Kaw used: -14.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1681
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0396 (weeks )
Biowin4 (Primary Survey Model) : 3.8896 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7329
Biowin6 (MITI Non-Linear Model): 0.8069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0317
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): 0.000611 Pa (4.58E-006 mm Hg)
Log Koa (Koawin est ): 16.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00491
Octanol/air (Koa) model: 5.5E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.151
Mackay model : 0.282
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.2041 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.392 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.216 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 492.3 L/kg (MCI method)
Log Koc: 2.692 (MCI method)
Koc : 226.8 L/kg (Kow method)
Log Koc: 2.356 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec
Kb Half-Life at pH 8: 1.225 years
Kb Half-Life at pH 7: 12.246 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.855 (BCF = 7.155 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3083 days (HL = 0.0004918 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.273 (BCF = 1.874)
Log BAF Arnot-Gobas method (upper trophic) = 0.273 (BAF = 1.874)
log Kow used: 1.80 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.326E+013 hours (5.527E+011 days)
Half-Life from Model Lake : 1.447E+014 hours (6.029E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 1.29e-009 2.78 1000
Water 16.7 360 1000
Soil 83 720 1000
Sediment 0.324 3.24e+003 0
Persistence Time: 776 hr