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CAS Number: 74683-16-2
SMILES : CC1C(C(OC1c2cc(c(cc2)O)OC)c3cc(c(cc3)O)OC)C
CHEM :
MOL FOR: C20 H24 O5
MOL WT : 344.41
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.87E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-008 (Modified Grain method)
Subcooled liquid VP: 5.7E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.59E-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): 4.369
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.697 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-017 atm-m3/mole (3.72E-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: 9.200E-012 atm-m3/mole (9.322E-007 Pa-m3/mole)
VP: 8.87E-011 mm Hg (source: MPBPVP)
WS: 4.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -14.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7317
Biowin2 (Non-Linear Model) : 0.7315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4259 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5747 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2642
Biowin6 (MITI Non-Linear Model): 0.0553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3505
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): 7.6E-007 Pa (5.7E-009 mm Hg)
Log Koa (Koawin est ): 18.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95
Octanol/air (Koa) model: 8.79E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.9062 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.567E+004 L/kg (MCI method)
Log Koc: 4.409 (MCI method)
Koc : 2204 L/kg (Kow method)
Log Koc: 3.343 (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 = 2.128 (BCF = 134.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5588 days (HL = 0.02762 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.088 (BCF = 12.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.088 (BAF = 12.25)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 3.67E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.961E+013 hours (1.234E+012 days)
Half-Life from Model Lake : 3.23E+014 hours (1.346E+013 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 4.84e-008 2.7 1000
Water 9.03 900 1000
Soil 77.7 1.8e+003 1000
Sediment 13.3 8.1e+003 0
Persistence Time: 2.11e+003 hr