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CAS Number: 112572-57-3
SMILES : CC1C(C(OC1c2cc(c(cc2)O)OC)c3cc(c(c(c3)OC)O)OC)C
CHEM :
MOL FOR: C21 H26 O6
MOL WT : 374.44
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8E-009 (Modified Grain method)
Subcooled liquid VP: 1.17E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-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): 4.051
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.658 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-018 atm-m3/mole (2.20E-013 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: 1.642E-012 atm-m3/mole (1.664E-007 Pa-m3/mole)
VP: 1.35E-011 mm Hg (source: MPBPVP)
WS: 4.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -16.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8493
Biowin2 (Non-Linear Model) : 0.9440
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3014 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6085 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3623
Biowin6 (MITI Non-Linear Model): 0.0771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5444
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): 1.56E-007 Pa (1.17E-009 mm Hg)
Log Koa (Koawin est ): 19.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.2
Octanol/air (Koa) model: 9.82E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 225.4916 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.569 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.016E+004 L/kg (MCI method)
Log Koc: 4.904 (MCI method)
Koc : 1752 L/kg (Kow method)
Log Koc: 3.244 (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 = 2.013 (BCF = 102.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7803 days (HL = 0.01659 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.885 (BCF = 7.671)
Log BAF Arnot-Gobas method (upper trophic) = 0.885 (BAF = 7.671)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 2.17E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.221E+014 hours (2.175E+013 days)
Half-Life from Model Lake : 5.696E+015 hours (2.373E+014 days)
Removal In Wastewater Treatment:
Total removal: 14.22 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.03 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 1.22e-008 1.14 1000
Water 6.57 900 1000
Soil 65.4 1.8e+003 1000
Sediment 28 8.1e+003 0
Persistence Time: 2.51e+003 hr