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CAS Num: 061789-17-1
SMILES : CC(=O)(Oc1ccc(c2ccc(c3cc(OC)c(OC(=O)(C))cc3)o2)cc1OC)
CHEM : Oils, guaiacwood, acetates
MOL FOR: C22 H20 O7
MOL WT : 396.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 492.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.27E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 9.69E-008 (Modified Grain method)
Subcooled liquid VP: 4.34E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.79E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7624
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29508 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-011 atm-m3/mole (1.63E-006 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: 4.974E-010 atm-m3/mole (5.040E-005 Pa-m3/mole)
VP: 7.27E-010 mm Hg (source: MPBPVP)
WS: 0.762 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: -9.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.432
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1710
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4874 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8880 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6782
Biowin6 (MITI Non-Linear Model): 0.4155
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4541
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): 5.79E-006 Pa (4.34E-008 mm Hg)
Log Koa (Koawin est ): 13.432
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.518
Octanol/air (Koa) model: 6.64
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.949
Mackay model : 0.976
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.8868 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.201 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.963 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7881 L/kg (MCI method)
Log Koc: 3.897 (MCI method)
Koc : 1805 L/kg (Kow method)
Log Koc: 3.257 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.538E+000 L/mol-sec
Kb Half-Life at pH 8: 3.161 days
Kb Half-Life at pH 7: 31.612 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.469 (BCF = 294.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6860 days (HL = 0.2061 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.925 (BCF = 84.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.925 (BAF = 84.17)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.24E+007 hours (3.017E+006 days)
Half-Life from Model Lake : 7.898E+008 hours (3.291E+007 days)
Removal In Wastewater Treatment:
Total removal: 42.58 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.16 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 0.00299 2.4 1000
Water 10.7 900 1000
Soil 84.5 1.8e+003 1000
Sediment 4.87 8.1e+003 0
Persistence Time: 1.89e+003 hr