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CAS Number: 100667-53-6
SMILES : COC(CCc1ccc(cc1)O)CC(=O)CCc2ccccc2
CHEM :
MOL FOR: C20 H24 O3
MOL WT : 312.41
------------------------------ 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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.93E-006 (Modified Grain method)
Subcooled liquid VP: 3.58E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.77E-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): 21.34
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.932 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-012 atm-m3/mole (1.24E-007 Pa-m3/mole)
Group Method: 2.23E-014 atm-m3/mole (2.26E-009 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: 2.774E-010 atm-m3/mole (2.811E-005 Pa-m3/mole)
VP: 1.44E-008 mm Hg (source: MPBPVP)
WS: 21.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -10.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.132
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6115
Biowin2 (Non-Linear Model) : 0.1903
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4063 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2726 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0267
Biowin6 (MITI Non-Linear Model): 0.0377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7841
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): 4.77E-005 Pa (3.58E-007 mm Hg)
Log Koa (Koawin est ): 14.132
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0628
Octanol/air (Koa) model: 33.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.694
Mackay model : 0.834
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.1132 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.155 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.764 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.113E+004 L/kg (MCI method)
Log Koc: 4.325 (MCI method)
Koc : 2067 L/kg (Kow method)
Log Koc: 3.315 (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 = 2.191 (BCF = 155.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0901 days (HL = 0.08126 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.525 (BCF = 33.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.525 (BAF = 33.52)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 2.23E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.641E+010 hours (1.934E+009 days)
Half-Life from Model Lake : 5.062E+011 hours (2.109E+010 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 5.63e-007 2.31 1000
Water 9.35 900 1000
Soil 79.3 1.8e+003 1000
Sediment 11.4 8.1e+003 0
Persistence Time: 2.07e+003 hr