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CAS Number: 143062-65-1
SMILES : C1C(N=C(C=C1C=CN2C(Cc3cc(c(cc32)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O
)O)O)O)C(=O)O)C(=O)O)C(=O)O
CHEM :
MOL FOR: C33 H32 N2 O15
MOL WT : 696.63
------------------------------ 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) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1008.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.01E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 6.68E-031 (Modified Grain method)
Subcooled liquid VP: 2.57E-029 mm Hg (25 deg C, Mod-Grain method)
: 3.42E-027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.59
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 774.64 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.63E-041 atm-m3/mole (7.73E-036 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: 3.728E-032 atm-m3/mole (3.777E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 24.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -38.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1499
Biowin2 (Non-Linear Model) : 0.8129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0900 (weeks )
Biowin4 (Primary Survey Model) : 4.4069 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4314
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0940
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): 3.43E-027 Pa (2.57E-029 mm Hg)
Log Koa (Koawin est ): 39.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E+020
Octanol/air (Koa) model: 1.76E+027
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 = 355.8040 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 358.4640 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.644 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.484 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.315000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 261.320 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 224.065 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 : 5.128E+004 L/kg (MCI method)
Log Koc: 4.710 (MCI method)
Koc : 1.769 L/kg (Kow method)
Log Koc: 0.248 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec
Kb Half-Life at pH 8: 325.074 days
Kb Half-Life at pH 7: 8.900 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) = -2.7495 days (HL = 0.00178 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.125 (BCF = 1.334)
Log BAF Arnot-Gobas method (upper trophic) = 0.125 (BAF = 1.334)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 7.63E-041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.025E+037 hours (8.439E+035 days)
Half-Life from Model Lake : 2.209E+038 hours (9.206E+036 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 1.23e-010 0.619 1000
Water 12.1 360 1000
Soil 70.7 720 1000
Sediment 17.1 3.24e+003 0
Persistence Time: 930 hr