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CAS Number: 32492-74-3
SMILES : O=C2CCc3cc(c1cc(c(O)c(OC)c1OC)CCCC2)c(O)cc3
CHEM :
MOL FOR: C21 H24 O5
MOL WT : 356.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.65E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-010 (Modified Grain method)
Subcooled liquid VP: 1.05E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.484
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.625 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-017 atm-m3/mole (1.34E-012 Pa-m3/mole)
Group Method: 2.50E-016 atm-m3/mole (2.54E-011 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.418E-013 atm-m3/mole (2.450E-008 Pa-m3/mole)
VP: 7.65E-013 mm Hg (source: MPBPVP)
WS: 1.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -15.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1895
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2359 (months )
Biowin4 (Primary Survey Model) : 3.4078 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2896
Biowin6 (MITI Non-Linear Model): 0.1099
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3028
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): 1.4E-008 Pa (1.05E-010 mm Hg)
Log Koa (Koawin est ): 18.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 214
Octanol/air (Koa) model: 1.68E+006
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 = 98.6331 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.301 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 : 2.879E+004 L/kg (MCI method)
Log Koc: 4.459 (MCI method)
Koc : 3475 L/kg (Kow method)
Log Koc: 3.541 (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 = 2.025 (BCF = 105.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5013 days (HL = 0.03153 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.134 (BCF = 13.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.134 (BAF = 13.61)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 2.5E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.421E+012 hours (1.842E+011 days)
Half-Life from Model Lake : 4.823E+013 hours (2.01E+012 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 1.28e-005 2.6 1000
Water 6.71 1.44e+003 1000
Soil 78.6 2.88e+003 1000
Sediment 14.6 1.3e+004 0
Persistence Time: 3.34e+003 hr