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CAS Number: 37706-60-8
SMILES : CC(=CCc1c(cc2c(c1)C3C(CO2)c4cc5c(cc4O3)OCO5)O)C
CHEM :
MOL FOR: C21 H20 O5
MOL WT : 352.39
------------------------------ 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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-008 (Modified Grain method)
Subcooled liquid VP: 1.47E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.96E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3541
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01621 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-013 atm-m3/mole (1.42E-008 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: 2.593E-010 atm-m3/mole (2.627E-005 Pa-m3/mole)
VP: 1.98E-010 mm Hg (source: MPBPVP)
WS: 0.354 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -11.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3326
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0946 (months )
Biowin4 (Primary Survey Model) : 3.5504 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5131
Biowin6 (MITI Non-Linear Model): 0.3901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6044
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): 1.96E-006 Pa (1.47E-008 mm Hg)
Log Koa (Koawin est ): 16.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53
Octanol/air (Koa) model: 1.82E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 312.1024 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.675 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):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.152E+005 L/kg (MCI method)
Log Koc: 5.712 (MCI method)
Koc : 2.079E+004 L/kg (Kow method)
Log Koc: 4.318 (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 = 3.382 (BCF = 2410 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4603 days (HL = 0.03465 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.160 (BCF = 14.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.160 (BAF = 14.46)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.795E+009 hours (3.248E+008 days)
Half-Life from Model Lake : 8.503E+010 hours (3.543E+009 days)
Removal In Wastewater Treatment:
Total removal: 89.71 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.96 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 2.88e-005 0.36 1000
Water 2.14 1.44e+003 1000
Soil 48.5 2.88e+003 1000
Sediment 49.3 1.3e+004 0
Persistence Time: 5.4e+003 hr