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: 160433-41-0
SMILES : COc1c(cc(cc1)CC2COC(=O)C2Cc3cc(c(c(c3)c4cc(cc(c4O)OC)CC5C(COC5(=O))Cc
6cc(c(cc6)OC)OC)O)OC)OC
CHEM :
MOL FOR: C42 H46 O12
MOL WT : 742.83
------------------------------ 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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 943.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-025 (Modified Grain method)
Subcooled liquid VP: 9.14E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.22E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0007402
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4283e-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 : 9.19E-027 atm-m3/mole (9.31E-022 Pa-m3/mole)
Group Method: 5.60E-023 atm-m3/mole (5.68E-018 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: 2.350E-024 atm-m3/mole (2.382E-019 Pa-m3/mole)
VP: 1.78E-027 mm Hg (source: MPBPVP)
WS: 0.00074 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -24.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.9840
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3027 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.5019 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4406
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4082
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): 1.22E-021 Pa (9.14E-024 mm Hg)
Log Koa (Koawin est ): 29.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E+015
Octanol/air (Koa) model: 9.02E+016
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 = 217.9912 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.060 (MCI method)
Koc : 1.209E+004 L/kg (Kow method)
Log Koc: 4.083 (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 = 3.059 (BCF = 1144 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2443 days (HL = 0.0005698 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.093 (BCF = 12.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.093 (BAF = 12.4)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 5.6E-023 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.85E+019 hours (1.187E+018 days)
Half-Life from Model Lake : 3.109E+020 hours (1.295E+019 days)
Removal In Wastewater Treatment:
Total removal: 81.68 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.97 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 0.00484 1.18 1000
Water 0.691 4.32e+003 1000
Soil 39.5 8.64e+003 1000
Sediment 59.8 3.89e+004 0
Persistence Time: 1.1e+004 hr