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CAS Number: 12738-64-6
SMILES : c0ccc(cc0)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)c4ccccc4)OC(=O)c5cc
ccc5)OC(=O)c6ccccc6)COC(=O)c7ccccc7)OC(=O)c8ccccc8)OC(=O)c9ccccc9)OC(
=O)c1ccccc1
CHEM :
MOL FOR: C68 H54 O19
MOL WT : 1175.18
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 11.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1221.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.28E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 9.71E-030 (Modified Grain method)
Subcooled liquid VP: 3.73E-028 mm Hg (25 deg C, Mod-Grain method)
: 4.97E-026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.374e-012
log Kow used: 11.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1752e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.40E-034 atm-m3/mole (3.45E-029 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: 2.877E-019 atm-m3/mole (2.916E-014 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 5.37E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.22 (KowWin est)
Log Kaw used: -31.857 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 43.077
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3802
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6618 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.8404 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6144
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5733
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): 4.97E-026 Pa (3.73E-028 mm Hg)
Log Koa (Koawin est ): 43.077
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.03E+019
Octanol/air (Koa) model: 2.93E+030
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 = 83.4261 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.539 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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: 17.506 (MCI method)
Koc : 5.349E+006 L/kg (Kow method)
Log Koc: 6.728 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.914E-001 L/mol-sec
Kb Half-Life at pH 8: 27.532 days
Kb Half-Life at pH 7: 275.322 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.057 (BCF = 114 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.9508 days (HL = 1.12e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: 11.22 (estimated)
Volatilization from Water:
Henry LC: 3.4E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.903E+030 hours (2.46E+029 days)
Half-Life from Model Lake : 6.44E+031 hours (2.683E+030 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 2.46e-006 3.08 1000
Water 0.789 4.32e+003 1000
Soil 55.3 8.64e+003 1000
Sediment 43.9 3.89e+004 0
Persistence Time: 1.43e+004 hr