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CAS Number: 118524-14-4
SMILES : CC(=CCc1c(cc2c(c1OC)cc(o2)c3c(cc(cc3)O)O)O)C
CHEM :
MOL FOR: C20 H20 O5
MOL WT : 340.38
------------------------------ 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) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.91E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-010 (Modified Grain method)
Subcooled liquid VP: 1.3E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.73E-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): 0.8078
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5874 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.56E-018 atm-m3/mole (9.69E-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: 5.494E-013 atm-m3/mole (5.567E-008 Pa-m3/mole)
VP: 9.91E-013 mm Hg (source: MPBPVP)
WS: 0.808 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -15.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1195
Biowin2 (Non-Linear Model) : 0.9765
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4843 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0802
Biowin6 (MITI Non-Linear Model): 0.0189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3451
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): 1.73E-008 Pa (1.3E-010 mm Hg)
Log Koa (Koawin est ): 20.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 173
Octanol/air (Koa) model: 1.25E+008
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 = 489.3556 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.737 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 : 6.838E+005 L/kg (MCI method)
Log Koc: 5.835 (MCI method)
Koc : 2.589E+004 L/kg (Kow method)
Log Koc: 4.413 (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 = 3.161 (BCF = 1450 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6249 days (HL = 0.02372 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.089 (BCF = 12.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.089 (BAF = 12.26)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 9.56E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.13E+014 hours (4.708E+012 days)
Half-Life from Model Lake : 1.233E+015 hours (5.136E+013 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.45 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 3.6e-007 0.288 1000
Water 2.6 900 1000
Soil 45.3 1.8e+003 1000
Sediment 52.1 8.1e+003 0
Persistence Time: 3.63e+003 hr