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: 31512-06-8
SMILES : c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O
5)CO)O)O)O)O
CHEM :
MOL FOR: C27 H30 O16
MOL WT : 610.53
------------------------------ 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) = -1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 925.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.65E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 7.53E-028 (Modified Grain method)
Subcooled liquid VP: 2.89E-026 mm Hg (25 deg C, Mod-Grain method)
: 3.86E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.451e+004
log Kow used: -1.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.59E-036 atm-m3/mole (5.66E-031 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: 1.852E-034 atm-m3/mole (1.876E-029 Pa-m3/mole)
VP: 5.65E-030 mm Hg (source: MPBPVP)
WS: 2.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.96 (KowWin est)
Log Kaw used: -33.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6647
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0236 (weeks )
Biowin4 (Primary Survey Model) : 4.0081 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8079
Biowin6 (MITI Non-Linear Model): 0.0100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6386
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.85E-024 Pa (2.89E-026 mm Hg)
Log Koa (Koawin est ): 31.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.79E+017
Octanol/air (Koa) model: 1.18E+019
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 382.0327 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.158 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1087 L/kg (MCI method)
Log Koc: 3.036 (MCI method)
Koc : 0.2557 L/kg (Kow method)
Log Koc: -0.592 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.4348 days (HL = 3.675e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.96 (estimated)
Volatilization from Water:
Henry LC: 5.59E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.588E+032 hours (1.078E+031 days)
Half-Life from Model Lake : 2.823E+033 hours (1.176E+032 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.5e-009 0.294 1000
Water 16.2 360 1000
Soil 83.2 720 1000
Sediment 0.617 3.24e+003 0
Persistence Time: 783 hr