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CAS Number: 40105-60-0
SMILES : CC(=CCc1c(cc(c2c1OCC(C2(=O))c3ccc(cc3O)O)O)O)C
CHEM :
MOL FOR: C20 H20 O6
MOL WT : 356.38
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.52E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-011 (Modified Grain method)
Subcooled liquid VP: 1.49E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.183
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.559 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-020 atm-m3/mole (1.10E-015 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: 1.108E-014 atm-m3/mole (1.123E-009 Pa-m3/mole)
VP: 7.52E-014 mm Hg (source: MPBPVP)
WS: 3.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -18.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2892
Biowin2 (Non-Linear Model) : 0.9894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4068 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4102 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2159
Biowin6 (MITI Non-Linear Model): 0.0612
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0075
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): 1.99E-009 Pa (1.49E-011 mm Hg)
Log Koa (Koawin est ): 22.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E+003
Octanol/air (Koa) model: 1.72E+010
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 = 315.9784 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.372 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 : 6.491E+004 L/kg (MCI method)
Log Koc: 4.812 (MCI method)
Koc : 2.126E+004 L/kg (Kow method)
Log Koc: 4.328 (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 = 2.041 (BCF = 110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2632 days (HL = 0.005455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.6)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 1.08E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.023E+017 hours (4.264E+015 days)
Half-Life from Model Lake : 1.116E+018 hours (4.652E+016 days)
Removal In Wastewater Treatment:
Total removal: 55.50 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 54.98 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 5.74e-009 0.358 1000
Water 7.09 900 1000
Soil 68 1.8e+003 1000
Sediment 24.9 8.1e+003 0
Persistence Time: 2.42e+003 hr