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CAS Number: 18777-73-6
SMILES : c1cc(c(cc1CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
CHEM :
MOL FOR: C21 H24 O11
MOL WT : 452.42
------------------------------ 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) = 1.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 718.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.05E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.4E-020 (Modified Grain method)
Subcooled liquid VP: 7.27E-019 mm Hg (25 deg C, Mod-Grain method)
: 9.69E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 742.2
log Kow used: 1.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.17E-029 atm-m3/mole (4.22E-024 Pa-m3/mole)
Group Method: 2.68E-043 atm-m3/mole (2.71E-038 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: 3.248E-025 atm-m3/mole (3.291E-020 Pa-m3/mole)
VP: 4.05E-022 mm Hg (source: MPBPVP)
WS: 742 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.02 (KowWin est)
Log Kaw used: -26.768 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4764
Biowin2 (Non-Linear Model) : 0.9742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9007 (weeks )
Biowin4 (Primary Survey Model) : 3.8482 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7285
Biowin6 (MITI Non-Linear Model): 0.1385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8692
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): 9.69E-017 Pa (7.27E-019 mm Hg)
Log Koa (Koawin est ): 27.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+010
Octanol/air (Koa) model: 1.51E+015
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 = 267.1000 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.832 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 599.7 L/kg (MCI method)
Log Koc: 2.778 (MCI method)
Koc : 31.24 L/kg (Kow method)
Log Koc: 1.495 (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 = -0.504 (BCF = 0.3137 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.3655 days (HL = 4.31e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.048 (BCF = 1.116)
Log BAF Arnot-Gobas method (upper trophic) = 0.048 (BAF = 1.116)
log Kow used: 1.02 (estimated)
Volatilization from Water:
Henry LC: 4.17E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.986E+025 hours (1.244E+024 days)
Half-Life from Model Lake : 3.258E+026 hours (1.357E+025 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 2.23e-009 0.961 1000
Water 16.6 360 1000
Soil 83.1 720 1000
Sediment 0.379 3.24e+003 0
Persistence Time: 778 hr