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CAS Number: 56617-66-4
SMILES : O=C5c3c(c2C(=O)c1occ4c1C(c2cc3)(C)C(O)CC4O)CC5
CHEM :
MOL FOR: C19 H16 O5
MOL WT : 324.34
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.2E-011 (Modified Grain method)
Subcooled liquid VP: 6.7E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.93E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.83
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 199.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-015 atm-m3/mole (1.07E-010 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: 2.489E-014 atm-m3/mole (2.522E-009 Pa-m3/mole)
VP: 6.9E-013 mm Hg (source: MPBPVP)
WS: 11.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -13.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.423
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7950
Biowin2 (Non-Linear Model) : 0.1957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4704 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3723 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3841
Biowin6 (MITI Non-Linear Model): 0.1299
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6715
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): 8.93E-009 Pa (6.7E-011 mm Hg)
Log Koa (Koawin est ): 15.423
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 336
Octanol/air (Koa) model: 650
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 = 137.3164 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.935 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 46.81 L/kg (MCI method)
Log Koc: 1.670 (MCI method)
Koc : 42.94 L/kg (Kow method)
Log Koc: 1.633 (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 = 0.444 (BCF = 2.778 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2556 days (HL = 0.0005552 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.432 (BCF = 2.706)
Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.706)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 1.06E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.947E+011 hours (4.145E+010 days)
Half-Life from Model Lake : 1.085E+013 hours (4.522E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 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 0.000184 1.87 1000
Water 22 900 1000
Soil 77.9 1.8e+003 1000
Sediment 0.0911 8.1e+003 0
Persistence Time: 1.45e+003 hr