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CAS Num: 000094-36-0
SMILES : O=C(OOC(=O)c(cccc1)c1)c(cccc2)c2
CHEM : Peroxide, dibenzoyl
MOL FOR: C14 H10 O4
MOL WT : 242.23
------------------------------ 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) = 3.43
Log Kow (Exper. database match) = 3.46
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 328.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.97E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0093 (Modified Grain method)
MP (exp database): 105 deg C
Subcooled liquid VP: 0.000423 mm Hg (25 deg C, Mod-Grain method)
: 0.0563 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.97
log Kow used: 3.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9.1 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 394.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-006 atm-m3/mole (3.59E-001 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: 7.668E-007 atm-m3/mole (7.770E-002 Pa-m3/mole)
VP: 6.97E-005 mm Hg (source: MPBPVP)
WS: 29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (exp database)
Log Kaw used: -3.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.299
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8884
Biowin2 (Non-Linear Model) : 0.9596
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7079 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5080 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0737
Biowin6 (MITI Non-Linear Model): 0.0368
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3181
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): 0.0564 Pa (0.000423 mm Hg)
Log Koa (Koawin est ): 7.299
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.32E-005
Octanol/air (Koa) model: 4.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00192
Mackay model : 0.00424
Octanol/air (Koa) model: 0.000391
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5549 E-12 cm3/molecule-sec
Half-Life = 3.009 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.105 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00308 (Junge-Pankow, Mackay avg)
0.000391 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.77 L/kg (MCI method)
Log Koc: 1.963 (MCI method)
Koc : 240.1 L/kg (Kow method)
Log Koc: 2.380 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.433E+004 L/mol-sec
Kb Half-Life at pH 8: 12.758 seconds
Kb Half-Life at pH 7: 2.126 minutes
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.950 (BCF = 89.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4929 days (HL = 0.3214 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.971 (BCF = 93.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.971 (BAF = 93.49)
log Kow used: 3.46 (expkow database)
Volatilization from Water:
Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 259 hours (10.79 days)
Half-Life from Model Lake : 2956 hours (123.2 days)
Removal In Wastewater Treatment:
Total removal: 12.32 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.97 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.81 72.2 1000
Water 24.4 900 1000
Soil 73.6 1.8e+003 1000
Sediment 0.154 8.1e+003 0
Persistence Time: 934 hr