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CAS Number: 80-43-3
SMILES : O(OC(c(cccc1)c1)(C)C)C(c(cccc2)c2)(C)C
CHEM : Peroxide, bis(1-methyl-1-phenylethyl)
MOL FOR: C18 H22 O2
MOL WT : 270.37
------------------------------ 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) = 5.88
Log Kow (Exper. database match) = 5.50
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.51E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.001 (Modified Grain method)
MP (exp database): 40.6 deg C
BP (exp database): 396 deg C
Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00139 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3653
log Kow used: 5.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.46 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.063511 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.42E-005 atm-m3/mole (4.48E+000 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: 7.314E-006 atm-m3/mole (7.411E-001 Pa-m3/mole)
VP: 7.51E-006 mm Hg (source: MPBPVP)
WS: 0.365 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.50 (exp database)
Log Kaw used: -2.743 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.243
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5071
Biowin2 (Non-Linear Model) : 0.3365
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2215 (months )
Biowin4 (Primary Survey Model) : 3.1606 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1268
Biowin6 (MITI Non-Linear Model): 0.0391
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6686
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): 0.00139 Pa (1.04E-005 mm Hg)
Log Koa (Koawin est ): 8.243
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00216
Octanol/air (Koa) model: 4.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0725
Mackay model : 0.148
Octanol/air (Koa) model: 0.00342
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2606 E-12 cm3/molecule-sec
Half-Life = 1.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.860 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.11 (Junge-Pankow, Mackay avg)
0.00342 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.229E+005 L/kg (MCI method)
Log Koc: 5.509 (MCI method)
Koc : 5.93E+004 L/kg (Kow method)
Log Koc: 4.773 (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 = 3.296 (BCF = 1977 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4455 days (HL = 2.789 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.591 (BAF = 389.9)
log Kow used: 5.50 (expkow database)
Volatilization from Water:
Henry LC: 4.42E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.46 hours
Half-Life from Model Lake : 393.8 hours (16.41 days)
Removal In Wastewater Treatment:
Total removal: 88.32 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.43 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.289 27.7 1000
Water 3.24 1.44e+003 1000
Soil 40.6 2.88e+003 1000
Sediment 55.9 1.3e+004 0
Persistence Time: 3.47e+003 hr