This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 133342-92-4
SMILES : COc1c(c2c(CCC(O2)c3cc(c(c(c3O)OC)OC)OC)cc1)OC
CHEM :
MOL FOR: C20 H24 O7
MOL WT : 376.41
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.88E-008 (Modified Grain method)
Subcooled liquid VP: 1.58E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-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): 3.819
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0157 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-015 atm-m3/mole (1.27E-010 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: 2.801E-011 atm-m3/mole (2.838E-006 Pa-m3/mole)
VP: 2.16E-010 mm Hg (source: MPBPVP)
WS: 3.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -13.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5303
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0002 (months )
Biowin4 (Primary Survey Model) : 3.7385 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8089
Biowin6 (MITI Non-Linear Model): 0.7141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0920
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): 2.11E-006 Pa (1.58E-008 mm Hg)
Log Koa (Koawin est ): 16.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42
Octanol/air (Koa) model: 1.79E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.4057 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.272E+005 L/kg (MCI method)
Log Koc: 5.967 (MCI method)
Koc : 1508 L/kg (Kow method)
Log Koc: 3.178 (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 = 2.023 (BCF = 105.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1523 days (HL = 0.07042 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.450 (BCF = 28.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.450 (BAF = 28.18)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.087E+011 hours (3.786E+010 days)
Half-Life from Model Lake : 9.913E+012 hours (4.131E+011 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 2.24e-007 1.16 1000
Water 1.69 1.44e+003 1000
Soil 45.7 2.88e+003 1000
Sediment 52.6 1.3e+004 0
Persistence Time: 5.76e+003 hr