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CAS Number: 76996-27-5
SMILES : CC(=CCc1c(cc2c(c1O)C(=O)c3c(c(c(cc3O2)O)O)CCC(C)(C)O)O)C
CHEM :
MOL FOR: C23 H26 O7
MOL WT : 414.46
------------------------------ 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) = 5.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 612.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.84E-014 (Modified Grain method)
Subcooled liquid VP: 5.94E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.92E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0183
log Kow used: 5.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41885 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-023 atm-m3/mole (1.29E-018 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: 4.112E-015 atm-m3/mole (4.167E-010 Pa-m3/mole)
VP: 1.38E-016 mm Hg (source: MPBPVP)
WS: 0.0183 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.99 (KowWin est)
Log Kaw used: -21.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0776
Biowin2 (Non-Linear Model) : 0.8791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0664 (months )
Biowin4 (Primary Survey Model) : 3.1729 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0789
Biowin6 (MITI Non-Linear Model): 0.0121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1894
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.92E-012 Pa (5.94E-014 mm Hg)
Log Koa (Koawin est ): 27.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E+005
Octanol/air (Koa) model: 4.62E+014
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 = 295.3539 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.074 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 : 1.032E+005 L/kg (MCI method)
Log Koc: 5.014 (MCI method)
Koc : 4.897E+004 L/kg (Kow method)
Log Koc: 4.690 (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 = 3.033 (BCF = 1078 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0348 days (HL = 0.000923 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.029 (BCF = 10.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.7)
log Kow used: 5.99 (estimated)
Volatilization from Water:
Henry LC: 1.27E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.385E+019 hours (3.911E+018 days)
Half-Life from Model Lake : 1.024E+021 hours (4.266E+019 days)
Removal In Wastewater Treatment:
Total removal: 92.11 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.34 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 1.17e-009 0.368 1000
Water 4.53 1.44e+003 1000
Soil 64.4 2.88e+003 1000
Sediment 31 1.3e+004 0
Persistence Time: 4.08e+003 hr