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CAS Number: 78954-23-1
SMILES : COc1c(ccc(c1)CCC(=O)CCCCc2ccccc2)O
CHEM :
MOL FOR: C20 H24 O3
MOL WT : 312.41
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.47E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.96E-007 (Modified Grain method)
Subcooled liquid VP: 2.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.1E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.521
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8462 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.17E-012 atm-m3/mole (6.26E-007 Pa-m3/mole)
Group Method: 6.89E-012 atm-m3/mole (6.99E-007 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: 2.019E-009 atm-m3/mole (2.046E-004 Pa-m3/mole)
VP: 7.47E-009 mm Hg (source: MPBPVP)
WS: 1.52 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: -9.598 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.088
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0908
Biowin2 (Non-Linear Model) : 0.9857
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3569 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3594 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3123
Biowin6 (MITI Non-Linear Model): 0.1979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0615
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): 3.11E-005 Pa (2.33E-007 mm Hg)
Log Koa (Koawin est ): 14.088
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0966
Octanol/air (Koa) model: 30.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.777
Mackay model : 0.885
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.0086 E-12 cm3/molecule-sec
Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.333 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.831 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.359E+004 L/kg (MCI method)
Log Koc: 4.526 (MCI method)
Koc : 6715 L/kg (Kow method)
Log Koc: 3.827 (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 = 2.629 (BCF = 425.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9832 days (HL = 0.1039 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.646 (BCF = 44.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.646 (BAF = 44.31)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 6.89E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.502E+008 hours (6.258E+006 days)
Half-Life from Model Lake : 1.638E+009 hours (6.827E+007 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 0.000235 4.67 1000
Water 8.54 900 1000
Soil 75.2 1.8e+003 1000
Sediment 16.2 8.1e+003 0
Persistence Time: 2.18e+003 hr