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CAS Number: 127716-76-1
SMILES : CC(=CCc1c(cc2c(c1O)C(=O)c3c(ccc(c3O2)O)O)O)C
CHEM :
MOL FOR: C18 H16 O6
MOL WT : 328.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.83
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.02E-011 (Modified Grain method)
Subcooled liquid VP: 6.72E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-009 Pa (25 deg C, Mod-Grain method)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.02E-011 (Modified Grain method)
Subcooled liquid VP: 6.72E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02594
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02594
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0872 mg/L
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0872 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-016 atm-m3/mole (1.29E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.511E-012 atm-m3/mole (7.610E-007 Pa-m3/mole)
VP: 4.51E-013 mm Hg (source: MPBPVP)
WS: 0.0259 mg/L (source: WSKOWWIN)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-016 atm-m3/mole (1.29E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.511E-012 atm-m3/mole (7.610E-007 Pa-m3/mole)
VP: 4.51E-013 mm Hg (source: MPBPVP)
WS: 0.0259 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -14.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.115
Log Koa (experimental database): None
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -14.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2479
Biowin2 (Non-Linear Model) : 0.9873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5437 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5192 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2812
Biowin6 (MITI Non-Linear Model): 0.0731
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3044
Ready Biodegradability Prediction: NO
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2479
Biowin2 (Non-Linear Model) : 0.9873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5437 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5192 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2812
Biowin6 (MITI Non-Linear Model): 0.0731
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3044
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.96E-009 Pa (6.72E-011 mm Hg)
Log Koa (Koawin est ): 20.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 335
Octanol/air (Koa) model: 3.2E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.96E-009 Pa (6.72E-011 mm Hg)
Log Koa (Koawin est ): 20.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 335
Octanol/air (Koa) model: 3.2E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 288.6660 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.678 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 288.6660 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.678 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.526E+004 L/kg (MCI method)
Log Koc: 4.979 (MCI method)
Koc : 1.03E+005 L/kg (Kow method)
Log Koc: 5.013 (Kow method)
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.526E+004 L/kg (MCI method)
Log Koc: 4.979 (MCI method)
Koc : 1.03E+005 L/kg (Kow method)
Log Koc: 5.013 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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 = 2.928 (BCF = 847.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6538 days (HL = 0.002219 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.051 (BCF = 11.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.051 (BAF = 11.25)
log Kow used: 5.83 (estimated)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.928 (BCF = 847.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6538 days (HL = 0.002219 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.051 (BCF = 11.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.051 (BAF = 11.25)
log Kow used: 5.83 (estimated)
Volatilization from Water:
Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.353E+012 hours (3.481E+011 days)
Half-Life from Model Lake : 9.113E+013 hours (3.797E+012 days)
Volatilization from Water:
Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.353E+012 hours (3.481E+011 days)
Half-Life from Model Lake : 9.113E+013 hours (3.797E+012 days)
Removal In Wastewater Treatment:
Total removal: 91.27 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.51 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Removal In Wastewater Treatment:
Total removal: 91.27 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.51 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 1.33e-005 0.372 1000
Water 6.24 900 1000
Soil 63.6 1.8e+003 1000
Sediment 30.1 8.1e+003 0
Persistence Time: 2.58e+003 hr