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: 147103-19-3
SMILES : C1C2C(Oc3c1c(cc(c3C4C(C(c5cc(c(c(c5Oc6c(c(cc(c6)C(=O)O2)O)O)O)O)O)Oc7
cc(cc(c47)O)O)Oc8cc(c(c(c8)O)O)O)O)O)c9cc(c(c(c9)O)O)O
CHEM :
MOL FOR: C43 H32 O21
MOL WT : 884.72
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1337.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 1.49E-038 (Modified Grain method)
Subcooled liquid VP: 5.71E-037 mm Hg (25 deg C, Mod-Grain method)
: 7.61E-035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003285
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8472e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 3.544E-027 atm-m3/mole (3.591E-022 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.000329 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.8747
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8478 (months )
Biowin4 (Primary Survey Model) : 3.5670 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1903
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.9185
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): 7.61E-035 Pa (5.71E-037 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E+028
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 257.3464 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.925 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 12.292 (MCI method)
Koc : 3.815E+005 L/kg (Kow method)
Log Koc: 5.581 (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 = 2.182 (BCF = 152.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -11.1803 days (HL = 6.603e-012 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.679)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.679)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 3.93E-037 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.427E+033 hours (1.845E+032 days)
Half-Life from Model Lake : 4.83E+034 hours (2.012E+033 days)
Removal In Wastewater Treatment:
Total removal: 22.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 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 0.00941 0.997 1000
Water 1.29 1.44e+003 1000
Soil 29.9 2.88e+003 1000
Sediment 68.8 1.3e+004 0
Persistence Time: 4.81e+003 hr