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CAS Number: 202815-29-0
SMILES : CC(=CCc1c(ccc2c1OCC3C2Oc4c3ccc(c4)OC)O)C
CHEM :
MOL FOR: C21 H22 O4
MOL WT : 338.41
------------------------------ 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) = 5.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.46E-007 (Modified Grain method)
Subcooled liquid VP: 6.08E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.11E-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): 0.4141
log Kow used: 5.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.089837 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-012 atm-m3/mole (7.25E-007 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: 1.172E-009 atm-m3/mole (1.188E-004 Pa-m3/mole)
VP: 1.09E-009 mm Hg (source: MPBPVP)
WS: 0.414 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.65 (KowWin est)
Log Kaw used: -9.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2073
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1837 (months )
Biowin4 (Primary Survey Model) : 3.4935 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3483
Biowin6 (MITI Non-Linear Model): 0.1880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3714
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): 8.11E-006 Pa (6.08E-008 mm Hg)
Log Koa (Koawin est ): 15.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.37
Octanol/air (Koa) model: 375
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 310.7442 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.783 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):
0.949 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.768E+005 L/kg (MCI method)
Log Koc: 5.442 (MCI method)
Koc : 2.133E+004 L/kg (Kow method)
Log Koc: 4.329 (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 = 3.395 (BCF = 2481 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3666 days (HL = 0.43 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.223 (BCF = 167.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.225 (BAF = 167.9)
log Kow used: 5.65 (estimated)
Volatilization from Water:
Henry LC: 7.15E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.506E+008 hours (6.277E+006 days)
Half-Life from Model Lake : 1.643E+009 hours (6.847E+007 days)
Removal In Wastewater Treatment:
Total removal: 89.90 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.15 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 0.00036 0.36 1000
Water 2.9 1.44e+003 1000
Soil 52.3 2.88e+003 1000
Sediment 44.8 1.3e+004 0
Persistence Time: 4.79e+003 hr