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: 14637-28-6
SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)Oc3cc(c4c(c3)OC(=CC4(=O))c5ccc(cc5)OC(=O
)C=Cc6cc(c(cc6)O)O)O)O)O)O)O)O)O
CHEM :
MOL FOR: C36 H36 O17
MOL WT : 740.68
------------------------------ 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) = 0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1027.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.67E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29E-031 (Modified Grain method)
Subcooled liquid VP: 4.96E-030 mm Hg (25 deg C, Mod-Grain method)
: 6.61E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.03
log Kow used: 0.79 (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:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-039 atm-m3/mole (3.96E-034 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: 6.484E-032 atm-m3/mole (6.570E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.79 (KowWin est)
Log Kaw used: -36.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 37.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0975
Biowin2 (Non-Linear Model) : 0.4399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6668 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0066 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7913
Biowin6 (MITI Non-Linear Model): 0.0043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5006
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): 6.61E-028 Pa (4.96E-030 mm Hg)
Log Koa (Koawin est ): 37.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E+021
Octanol/air (Koa) model: 9.46E+024
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 = 370.1521 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 372.8121 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 20.805 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 20.657 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 142.878 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.559E+004 L/kg (MCI method)
Log Koc: 4.408 (MCI method)
Koc : 10.23 L/kg (Kow method)
Log Koc: 1.010 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.940E-001 L/mol-sec
Kb Half-Life at pH 8: 41.341 days
Kb Half-Life at pH 7: 1.132 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -3.8027 days (HL = 0.0001575 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.008)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.008)
log Kow used: 0.79 (estimated)
Volatilization from Water:
Henry LC: 3.91E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.075E+035 hours (1.698E+034 days)
Half-Life from Model Lake : 4.446E+036 hours (1.852E+035 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.44e-008 0.537 1000
Water 9.04 900 1000
Soil 77.7 1.8e+003 1000
Sediment 13.2 8.1e+003 0
Persistence Time: 2.11e+003 hr