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CAS Number: 2859-88-3
SMILES : CC1=C(C(=O)c2c(O1)cc(cc2)O)c3ccccc3
CHEM :
MOL FOR: C16 H12 O3
MOL WT : 252.27
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.1E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.8E-006 (Modified Grain method)
Subcooled liquid VP: 1.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000169 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 77.29
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50.818 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-012 atm-m3/mole (5.97E-007 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: 2.190E-010 atm-m3/mole (2.219E-005 Pa-m3/mole)
VP: 5.1E-008 mm Hg (source: MPBPVP)
WS: 77.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -9.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.198
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0101
Biowin2 (Non-Linear Model) : 0.9807
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6395 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5833 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4050
Biowin6 (MITI Non-Linear Model): 0.2438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0781
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): 0.000169 Pa (1.27E-006 mm Hg)
Log Koa (Koawin est ): 13.198
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0177
Octanol/air (Koa) model: 3.87
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.39
Mackay model : 0.586
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.7760 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.538 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.488 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2969 L/kg (MCI method)
Log Koc: 3.473 (MCI method)
Koc : 2107 L/kg (Kow method)
Log Koc: 3.324 (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 = 1.441 (BCF = 27.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3924 days (HL = 0.4052 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.3)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 5.89E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.579E+008 hours (6.578E+006 days)
Half-Life from Model Lake : 1.722E+009 hours (7.176E+007 days)
Removal In Wastewater Treatment:
Total removal: 14.98 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.78 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 7.66e-005 0.293 1000
Water 11.2 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.89 8.1e+003 0
Persistence Time: 1.87e+003 hr