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CAS Number: 126585-76-0
SMILES : CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=CC(=O)C
CHEM :
MOL FOR: C19 H30 O8
MOL WT : 386.45
------------------------------ 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) = -0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 561.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.82E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-013 (Modified Grain method)
Subcooled liquid VP: 1.72E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.29E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.042e+004
log Kow used: -0.52 (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:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-018 atm-m3/mole (1.36E-013 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: 3.816E-020 atm-m3/mole (3.867E-015 Pa-m3/mole)
VP: 7.82E-016 mm Hg (source: MPBPVP)
WS: 1.04E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.52 (KowWin est)
Log Kaw used: -16.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.738
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4854
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8931 (weeks )
Biowin4 (Primary Survey Model) : 3.7423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7267
Biowin6 (MITI Non-Linear Model): 0.0631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0239
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): 2.29E-011 Pa (1.72E-013 mm Hg)
Log Koa (Koawin est ): 15.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E+005
Octanol/air (Koa) model: 1.34E+003
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 = 324.4168 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.738 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.860 Min
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 : 40.07 L/kg (MCI method)
Log Koc: 1.603 (MCI method)
Koc : 0.6745 L/kg (Kow method)
Log Koc: -0.171 (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) = -2.1353 days (HL = 0.007324 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9002)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9002)
log Kow used: -0.52 (estimated)
Volatilization from Water:
Henry LC: 1.35E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.526E+014 hours (3.552E+013 days)
Half-Life from Model Lake : 9.301E+015 hours (3.875E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000215 0.216 1000
Water 23 360 1000
Soil 76.9 720 1000
Sediment 0.0802 3.24e+003 0
Persistence Time: 704 hr