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CAS Number: 29838-67-3
SMILES : CC1C(C(C(C(O1)OC2C(Oc3cc(cc(c3C2(=O))O)O)c4cc(c(cc4)O)O)O)O)O
CHEM :
MOL FOR: C21 H22 O11
MOL WT : 450.40
------------------------------ 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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 699.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22E-019 (Modified Grain method)
Subcooled liquid VP: 3.34E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.46E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 683.4
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-031 atm-m3/mole (1.27E-026 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: 2.099E-024 atm-m3/mole (2.126E-019 Pa-m3/mole)
VP: 2.42E-021 mm Hg (source: MPBPVP)
WS: 683 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -29.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.362
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9166
Biowin2 (Non-Linear Model) : 0.1881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8113 (weeks )
Biowin4 (Primary Survey Model) : 3.7804 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5348
Biowin6 (MITI Non-Linear Model): 0.0304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5420
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): 4.45E-016 Pa (3.34E-018 mm Hg)
Log Koa (Koawin est ): 30.362
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E+009
Octanol/air (Koa) model: 5.65E+017
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 = 312.3238 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.657 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 : 77.01 L/kg (MCI method)
Log Koc: 1.887 (MCI method)
Koc : 27.03 L/kg (Kow method)
Log Koc: 1.432 (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 = -0.210 (BCF = 0.616 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9022 days (HL = 0.0001253 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.144)
Log BAF Arnot-Gobas method (upper trophic) = 0.059 (BAF = 1.144)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 1.25E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.94E+027 hours (4.142E+026 days)
Half-Life from Model Lake : 1.084E+029 hours (4.518E+027 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 1.44e-012 0.822 1000
Water 20.2 360 1000
Soil 79.7 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 736 hr