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CAS Number: 4250-77-5
SMILES : O=C2c3c(OC(c1ccccc1)C2)ccc(O)c3
CHEM :
MOL FOR: C15 H12 O3
MOL WT : 240.26
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.81E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42E-005 (Modified Grain method)
Subcooled liquid VP: 3.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000408 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 416.5
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 602.51 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-012 atm-m3/mole (2.18E-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: 1.374E-010 atm-m3/mole (1.392E-005 Pa-m3/mole)
VP: 1.81E-007 mm Hg (source: MPBPVP)
WS: 417 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -10.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0158
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6660 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6006 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4503
Biowin6 (MITI Non-Linear Model): 0.4242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0707
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): 0.000408 Pa (3.06E-006 mm Hg)
Log Koa (Koawin est ): 12.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00735
Octanol/air (Koa) model: 1.76
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.21
Mackay model : 0.37
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.2754 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.966 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.29 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1777 L/kg (MCI method)
Log Koc: 3.250 (MCI method)
Koc : 780.2 L/kg (Kow method)
Log Koc: 2.892 (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 = 0.927 (BCF = 8.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2128 days (HL = 0.06127 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.250 (BCF = 17.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.250 (BAF = 17.78)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.221E+008 hours (1.759E+007 days)
Half-Life from Model Lake : 4.605E+009 hours (1.919E+008 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 2.08e-005 3.93 1000
Water 11.4 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.85e+003 hr