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CAS Number: 481-74-3
SMILES : Cc3cc(O)c2C(=O)c1c(O)cccc1C(=O)c2c3
CHEM : CHRYSOPHANOL
MOL FOR: C15 H10 O4
MOL WT : 254.24
------------------------------ 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): 444.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.92E-008 (Modified Grain method)
MP (exp database): 196 deg C
Subcooled liquid VP: 2.32E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.1E-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): 0.977
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80.767 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.02E-011 atm-m3/mole (6.10E-006 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: 1.263E-010 atm-m3/mole (1.280E-005 Pa-m3/mole)
VP: 3.69E-010 mm Hg (source: MPBPVP)
WS: 0.977 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: -8.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9265
Biowin2 (Non-Linear Model) : 0.7082
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6303 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4473 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4022
Biowin6 (MITI Non-Linear Model): 0.2206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6352
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): 3.09E-006 Pa (2.32E-008 mm Hg)
Log Koa (Koawin est ): 13.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.97
Octanol/air (Koa) model: 3.08
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972
Mackay model : 0.987
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.6519 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.751 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)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.381E+004 L/kg (MCI method)
Log Koc: 4.140 (MCI method)
Koc : 4.387E+004 L/kg (Kow method)
Log Koc: 4.642 (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 = 2.041 (BCF = 110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8490 days (HL = 0.01416 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.6)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 6.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.551E+007 hours (6.461E+005 days)
Half-Life from Model Lake : 1.692E+008 hours (7.049E+006 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 0.0219 5.5 1000
Water 10.5 900 1000
Soil 81.1 1.8e+003 1000
Sediment 8.37 8.1e+003 0
Persistence Time: 1.86e+003 hr