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CAS Number: 42612-19-1
SMILES : C1CC2C3(CCC4C2(CC(=O)c5c4cco5)CO)CC1C(C3)(COC6C(C(C(C(O6)CO)O)O)O)O
CHEM :
MOL FOR: C26 H36 O10
MOL WT : 508.57
------------------------------ 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) = -0.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 698.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.57E-019 (Modified Grain method)
Subcooled liquid VP: 3.65E-018 mm Hg (25 deg C, Mod-Grain method)
: 4.87E-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): 3781
log Kow used: -0.91 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-021 atm-m3/mole (4.66E-016 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: 4.743E-025 atm-m3/mole (4.806E-020 Pa-m3/mole)
VP: 2.68E-021 mm Hg (source: MPBPVP)
WS: 3.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.91 (KowWin est)
Log Kaw used: -18.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1141
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1241 (months )
Biowin4 (Primary Survey Model) : 3.1907 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7085
Biowin6 (MITI Non-Linear Model): 0.0585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1674
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): 4.87E-016 Pa (3.65E-018 mm Hg)
Log Koa (Koawin est ): 17.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.16E+009
Octanol/air (Koa) model: 1.61E+005
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 = 199.4721 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.643 Hrs
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 : 1.112E+004 L/kg (MCI method)
Log Koc: 4.046 (MCI method)
Koc : 0.4105 L/kg (Kow method)
Log Koc: -0.387 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9625 days (HL = 0.00109 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
log Kow used: -0.91 (estimated)
Volatilization from Water:
Henry LC: 4.6E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.87E+017 hours (1.196E+016 days)
Half-Life from Model Lake : 3.131E+018 hours (1.305E+017 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 0.00849 1.29 1000
Water 8.9 1.44e+003 1000
Soil 83.6 2.88e+003 1000
Sediment 7.53 1.3e+004 0
Persistence Time: 2.6e+003 hr