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CAS Number: 19879-30-2
SMILES : O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)c(c3)CC=C(C)C
CHEM :
MOL FOR: C21 H22 O4
MOL WT : 338.41
------------------------------ 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) = 5.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.74E-008 (Modified Grain method)
Subcooled liquid VP: 1.96E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.62E-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): 0.945
log Kow used: 5.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0794 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.52E-013 atm-m3/mole (4.58E-008 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: 1.319E-010 atm-m3/mole (1.337E-005 Pa-m3/mole)
VP: 2.8E-010 mm Hg (source: MPBPVP)
WS: 0.945 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.23 (KowWin est)
Log Kaw used: -10.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0276
Biowin2 (Non-Linear Model) : 0.9766
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2941 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4627 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2888
Biowin6 (MITI Non-Linear Model): 0.1096
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2126
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): 2.61E-006 Pa (1.96E-008 mm Hg)
Log Koa (Koawin est ): 15.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15
Octanol/air (Koa) model: 2.25E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.976
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 336.0898 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.914 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.983 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.811E+004 L/kg (MCI method)
Log Koc: 4.258 (MCI method)
Koc : 1.96E+004 L/kg (Kow method)
Log Koc: 4.292 (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 = 2.533 (BCF = 340.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0397 days (HL = 0.9127 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.563 (BCF = 365.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.566 (BAF = 368.1)
log Kow used: 5.23 (estimated)
Volatilization from Water:
Henry LC: 4.52E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.383E+009 hours (9.929E+007 days)
Half-Life from Model Lake : 2.599E+010 hours (1.083E+009 days)
Removal In Wastewater Treatment:
Total removal: 83.77 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.05 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 0.000181 0.348 1000
Water 9.66 900 1000
Soil 80.3 1.8e+003 1000
Sediment 10 8.1e+003 0
Persistence Time: 2.02e+003 hr