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CAS Number: 221287-38-3
SMILES : c0ccc(cc0)c2c3c4c(cc2)ccc5c4C6C7c8c(ccc9c8c(c(cc9)c1ccccc1)C(=O)C7(O5
)O)OC6(C3(=O))O
CHEM :
MOL FOR: C38 H22 O6
MOL WT : 574.59
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 833.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.43E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-023 (Modified Grain method)
Subcooled liquid VP: 4.84E-022 mm Hg (25 deg C, Mod-Grain method)
: 6.45E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001814
log Kow used: 5.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9588e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-014 atm-m3/mole (1.10E-009 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: 3.930E-022 atm-m3/mole (3.982E-017 Pa-m3/mole)
VP: 9.43E-026 mm Hg (source: MPBPVP)
WS: 0.000181 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.86 (KowWin est)
Log Kaw used: -12.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7491
Biowin2 (Non-Linear Model) : 0.4369
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2383 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6944 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1077
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7042
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): 6.45E-020 Pa (4.84E-022 mm Hg)
Log Koa (Koawin est ): 18.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.65E+013
Octanol/air (Koa) model: 3.99E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.3546 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.708 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.183E+005 L/kg (MCI method)
Log Koc: 5.503 (MCI method)
Koc : 7024 L/kg (Kow method)
Log Koc: 3.847 (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 = 2.948 (BCF = 886.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0524 days (HL = 0.8863 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.510 (BCF = 323.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.523 (BAF = 333.6)
log Kow used: 5.86 (estimated)
Volatilization from Water:
Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.288E+011 hours (5.365E+009 days)
Half-Life from Model Lake : 1.405E+012 hours (5.853E+010 days)
Removal In Wastewater Treatment:
Total removal: 91.45 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.69 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 0.00725 1.42 1000
Water 1.77 4.32e+003 1000
Soil 50.2 8.64e+003 1000
Sediment 48 3.89e+004 0
Persistence Time: 8.69e+003 hr