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CAS Number: 79663-49-3
SMILES : CCC1C(C2(C(C(OC2O1)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)(C)O
CHEM :
MOL FOR: C23 H30 O7
MOL WT : 418.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.98E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.97E-013 (Modified Grain method)
Subcooled liquid VP: 1.18E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.57E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 202.7
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4668.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-014 atm-m3/mole (2.34E-009 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: 1.624E-017 atm-m3/mole (1.646E-012 Pa-m3/mole)
VP: 5.98E-015 mm Hg (source: MPBPVP)
WS: 203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -12.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5287
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1243 (months )
Biowin4 (Primary Survey Model) : 3.2663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2562
Biowin6 (MITI Non-Linear Model): 0.0044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0282
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): 1.57E-010 Pa (1.18E-012 mm Hg)
Log Koa (Koawin est ): 13.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+004
Octanol/air (Koa) model: 4.62
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 400.2716 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.240 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.405000 E-17 cm3/molecule-sec
Half-Life = 0.100 Days (at 7E11 mol/cm3)
Half-Life = 2.412 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.2 L/kg (MCI method)
Log Koc: 1.434 (MCI method)
Koc : 2.859 L/kg (Kow method)
Log Koc: 0.456 (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 = 0.489 (BCF = 3.084 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0529 days (HL = 0.08852 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.363 (BCF = 2.308)
Log BAF Arnot-Gobas method (upper trophic) = 0.363 (BAF = 2.308)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.185E+010 hours (2.16E+009 days)
Half-Life from Model Lake : 5.656E+011 hours (2.357E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.0209 0.507 1000
Water 33.1 1.44e+003 1000
Soil 66.7 2.88e+003 1000
Sediment 0.108 1.3e+004 0
Persistence Time: 1.06e+003 hr