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CAS Number: 75680-22-7
SMILES : CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C(C)CC)O)CC3=C(C(=C(OC3(=O))C
C)C)O)O)O)C
CHEM :
MOL FOR: C29 H34 O10
MOL WT : 542.59
------------------------------ 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) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 830.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.58E-023 (Modified Grain method)
Subcooled liquid VP: 6.09E-022 mm Hg (25 deg C, Mod-Grain method)
: 8.12E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07351
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28939 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-018 atm-m3/mole (1.94E-013 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: 1.156E-024 atm-m3/mole (1.171E-019 Pa-m3/mole)
VP: 1.19E-025 mm Hg (source: MPBPVP)
WS: 0.0735 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -16.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.137
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6187
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5974 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4068
Biowin6 (MITI Non-Linear Model): 0.0530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4867
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): 8.12E-020 Pa (6.09E-022 mm Hg)
Log Koa (Koawin est ): 21.137
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E+013
Octanol/air (Koa) model: 3.37E+008
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 = 456.1725 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.882 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 444.892487 E-17 cm3/molecule-sec
Half-Life = 0.003 Days (at 7E11 mol/cm3)
Half-Life = 3.709 Min
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 : 3083 L/kg (MCI method)
Log Koc: 3.489 (MCI method)
Koc : 2815 L/kg (Kow method)
Log Koc: 3.449 (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 = 2.400 (BCF = 250.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.0182 days (HL = 9.59e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.47)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 1.91E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.14E+014 hours (2.975E+013 days)
Half-Life from Model Lake : 7.789E+015 hours (3.246E+014 days)
Removal In Wastewater Treatment:
Total removal: 78.63 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.95 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 0.00247 0.0557 1000
Water 17.4 900 1000
Soil 79.5 1.8e+003 1000
Sediment 3.05 8.1e+003 0
Persistence Time: 1.08e+003 hr