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CAS Number: 7770-78-7
SMILES : COc1c(cc(cc1)CC2COC(=O)C2Cc3cc(c(cc3)O)OC)OC
CHEM :
MOL FOR: C21 H24 O6
MOL WT : 372.42
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 515.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-009 (Modified Grain method)
Subcooled liquid VP: 1.32E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-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): 23.08
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.92699 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-014 atm-m3/mole (2.57E-009 Pa-m3/mole)
Group Method: 1.94E-012 atm-m3/mole (1.97E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.314E-013 atm-m3/mole (2.345E-008 Pa-m3/mole)
VP: 1.09E-011 mm Hg (source: MPBPVP)
WS: 23.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -11.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3653
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2487 (months )
Biowin4 (Primary Survey Model) : 3.6734 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5816
Biowin6 (MITI Non-Linear Model): 0.3067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5267
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): 1.76E-007 Pa (1.32E-009 mm Hg)
Log Koa (Koawin est ): 14.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17
Octanol/air (Koa) model: 113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.0024 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.395 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 : 4.475E+004 L/kg (MCI method)
Log Koc: 4.651 (MCI method)
Koc : 417.4 L/kg (Kow method)
Log Koc: 2.621 (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 = 1.438 (BCF = 27.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8257 days (HL = 0.01494 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.756 (BCF = 5.698)
Log BAF Arnot-Gobas method (upper trophic) = 0.756 (BAF = 5.698)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 1.94E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.824E+008 hours (2.427E+007 days)
Half-Life from Model Lake : 6.354E+009 hours (2.647E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 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 0.00633 2.79 1000
Water 6.29 1.44e+003 1000
Soil 72.7 2.88e+003 1000
Sediment 21 1.3e+004 0
Persistence Time: 3.33e+003 hr