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CAS Number: 65792-05-4
SMILES : O=C(C1=C(O)C(=C(O)C(C1(=O))(Cc2c(O)c(C(=O)CCC)c(OC)c(c2O)C)C)C)C(C)CC
CHEM :
MOL FOR: C26 H34 O8
MOL WT : 474.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 673.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-017 (Modified Grain method)
Subcooled liquid VP: 1.33E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3052
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.58516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.12E-022 atm-m3/mole (9.24E-017 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: 2.803E-019 atm-m3/mole (2.840E-014 Pa-m3/mole)
VP: 1.37E-019 mm Hg (source: MPBPVP)
WS: 0.305 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -19.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1485
Biowin2 (Non-Linear Model) : 0.6555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0958 (months )
Biowin4 (Primary Survey Model) : 3.2213 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4529
Biowin6 (MITI Non-Linear Model): 0.0773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1277
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): 1.77E-014 Pa (1.33E-016 mm Hg)
Log Koa (Koawin est ): 24.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E+008
Octanol/air (Koa) model: 4.35E+011
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 = 500.1360 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.398 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 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 : 1164 L/kg (MCI method)
Log Koc: 3.066 (MCI method)
Koc : 3541 L/kg (Kow method)
Log Koc: 3.549 (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 = 2.260 (BCF = 181.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3937 days (HL = 0.004039 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 9.12E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.399E+018 hours (5.827E+016 days)
Half-Life from Model Lake : 1.526E+019 hours (6.357E+017 days)
Removal In Wastewater Treatment:
Total removal: 71.19 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.56 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 6.36e-005 0.467 1000
Water 9.31 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.71 1.3e+004 0
Persistence Time: 2.81e+003 hr