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CAS Number: 4192-90-9
SMILES : C1C(C(C(C(O1)CC(=O)O)OC(=O)C2=Cc3cc(c(cc3C(C2C(=O)O)c4cc(c(cc4)O)O)O)
O)O)O
CHEM : trilobatin
MOL FOR: C25 H24 O13
MOL WT : 532.46
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 818.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 4.25E-023 (Modified Grain method)
Subcooled liquid VP: 1.63E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.18E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.885e+004
log Kow used: -1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60972 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.46E-042 atm-m3/mole (4.52E-037 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: 3.798E-030 atm-m3/mole (3.848E-025 Pa-m3/mole)
VP: 3.19E-025 mm Hg (source: MPBPVP)
WS: 5.89E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.35 (KowWin est)
Log Kaw used: -39.739 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3016
Biowin2 (Non-Linear Model) : 0.9788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3539 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4190 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5837
Biowin6 (MITI Non-Linear Model): 0.0334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1838
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): 2.17E-019 Pa (1.63E-021 mm Hg)
Log Koa (Koawin est ): 38.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E+013
Octanol/air (Koa) model: 6.01E+025
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 = 193.0931 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.665 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
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 : 1278 L/kg (MCI method)
Log Koc: 3.106 (MCI method)
Koc : 0.1251 L/kg (Kow method)
Log Koc: -0.903 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec
Kb Half-Life at pH 8: 14.952 years
Kb Half-Life at pH 7: 149.517 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.3817 days (HL = 4.152e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)
log Kow used: -1.35 (estimated)
Volatilization from Water:
Henry LC: 4.46E-042 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.029E+038 hours (1.262E+037 days)
Half-Life from Model Lake : 3.305E+039 hours (1.377E+038 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 2.26e-019 0.801 1000
Water 18.3 208 1000
Soil 81.2 416 1000
Sediment 0.545 1.87e+003 0
Persistence Time: 466 hr