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CAS Number: 50376-42-6
SMILES : Oc1ccc(cc1OC)C3c2c(cc(O)c(O)c2)CC(C)C3C
CHEM :
MOL FOR: C19 H22 O4
MOL WT : 314.38
------------------------------ 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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.81E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-008 (Modified Grain method)
Subcooled liquid VP: 6.2E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.26E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.25
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6949 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.83E-017 atm-m3/mole (4.90E-012 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: 4.919E-012 atm-m3/mole (4.984E-007 Pa-m3/mole)
VP: 9.81E-011 mm Hg (source: MPBPVP)
WS: 8.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -14.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1866
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4657 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4533 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1665
Biowin6 (MITI Non-Linear Model): 0.0383
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4161
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): 8.27E-007 Pa (6.2E-009 mm Hg)
Log Koa (Koawin est ): 19.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.63
Octanol/air (Koa) model: 2.48E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.7170 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.119 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.101E+005 L/kg (MCI method)
Log Koc: 5.322 (MCI method)
Koc : 7245 L/kg (Kow method)
Log Koc: 3.860 (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 = 2.501 (BCF = 317 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2195 days (HL = 0.06032 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.417 (BCF = 26.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.417 (BAF = 26.15)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 4.83E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.149E+013 hours (8.955E+011 days)
Half-Life from Model Lake : 2.345E+014 hours (9.769E+012 days)
Removal In Wastewater Treatment:
Total removal: 45.27 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.83 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 4.06e-008 2.24 1000
Water 4.35 900 1000
Soil 54.2 1.8e+003 1000
Sediment 41.5 8.1e+003 0
Persistence Time: 3.04e+003 hr