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CAS Number: 34328-55-7
SMILES : Cc1c(c(c(c(c1OC)C)O)C(=O)CCc2ccccc2)O
CHEM :
MOL FOR: C18 H20 O4
MOL WT : 300.36
------------------------------ 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) = 5.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.39E-008 (Modified Grain method)
Subcooled liquid VP: 2.35E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-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): 0.7065
log Kow used: 5.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-009 atm-m3/mole (1.32E-004 Pa-m3/mole)
Group Method: 4.55E-015 atm-m3/mole (4.62E-010 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: 2.679E-010 atm-m3/mole (2.715E-005 Pa-m3/mole)
VP: 4.79E-010 mm Hg (source: MPBPVP)
WS: 0.707 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.64 (KowWin est)
Log Kaw used: -7.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.915
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2670
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3650 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3480 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3781
Biowin6 (MITI Non-Linear Model): 0.1865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3942
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): 3.13E-006 Pa (2.35E-008 mm Hg)
Log Koa (Koawin est ): 12.915
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.957
Octanol/air (Koa) model: 2.02
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972
Mackay model : 0.987
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.8858 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.623 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.137E+004 L/kg (MCI method)
Log Koc: 4.056 (MCI method)
Koc : 4.265E+004 L/kg (Kow method)
Log Koc: 4.630 (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 = 2.804 (BCF = 637.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6024 days (HL = 0.02498 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.069 (BCF = 11.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.069 (BAF = 11.73)
log Kow used: 5.64 (estimated)
Volatilization from Water:
Henry LC: 1.3E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.805E+005 hours (3.252E+004 days)
Half-Life from Model Lake : 8.515E+006 hours (3.548E+005 days)
Removal In Wastewater Treatment:
Total removal: 89.81 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.05 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 0.042 1.25 1000
Water 14.7 900 1000
Soil 75.8 1.8e+003 1000
Sediment 9.49 8.1e+003 0
Persistence Time: 1.25e+003 hr