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CAS Number:
SMILES : O=C(OC(CCCC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C=CC1)C
CHEM : boronolide
MOL FOR: C18 H26 O8
MOL WT : 370.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000148 (Modified Grain method)
Subcooled liquid VP: 1.76E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000235 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 153.4
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.26E-012 atm-m3/mole (6.35E-007 Pa-m3/mole)
Group Method: 2.62E-014 atm-m3/mole (2.66E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.527E-009 atm-m3/mole (3.573E-004 Pa-m3/mole)
VP: 1.11E-006 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -9.592 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.332
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3764
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2398 (weeks )
Biowin4 (Primary Survey Model) : 4.4982 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0276
Biowin6 (MITI Non-Linear Model): 0.9452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2403
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000235 Pa (1.76E-006 mm Hg)
Log Koa (Koawin est ): 11.332
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0128
Octanol/air (Koa) model: 0.0527
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.316
Mackay model : 0.506
Octanol/air (Koa) model: 0.808
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.4817 E-12 cm3/molecule-sec
Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.617 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.411 (Junge-Pankow, Mackay avg)
0.808 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.433E+004 L/kg (MCI method)
Log Koc: 4.386 (MCI method)
Koc : 57.06 L/kg (Kow method)
Log Koc: 1.756 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.106E-001 L/mol-sec
Kb Half-Life at pH 8: 38.085 days
Kb Half-Life at pH 7: 1.043 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.812 (BCF = 6.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1756 days (HL = 6.674e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.250 (BCF = 1.779)
Log BAF Arnot-Gobas method (upper trophic) = 0.250 (BAF = 1.779)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 2.62E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.301E+010 hours (1.792E+009 days)
Half-Life from Model Lake : 4.692E+011 hours (1.955E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 6.21e-007 5.57 1000
Water 13.8 360 1000
Soil 76.5 720 1000
Sediment 9.68 3.24e+003 0
Persistence Time: 860 hr