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CAS Number: 28324-52-9
SMILES : CC1(C2C(OO)CC(C1C2)C)C
CHEM : Hydroperoxide, 2,6,6-trimethylbicyclo[3.1.1]heptyl
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0588 (Modified Grain method)
VP (Pa, 25 deg C) : 7.84 (Modified Grain method)
Subcooled liquid VP: 0.0807 mm Hg (25 deg C, Mod-Grain method)
: 10.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 160.3
log Kow used: 3.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.568 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-005 atm-m3/mole (1.72E+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: 8.217E-005 atm-m3/mole (8.326E+000 Pa-m3/mole)
VP: 0.0588 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.02 (KowWin est)
Log Kaw used: -3.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4826
Biowin2 (Non-Linear Model) : 0.2438
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6108 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4487 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3637
Biowin6 (MITI Non-Linear Model): 0.1217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1809
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): 10.8 Pa (0.0807 mm Hg)
Log Koa (Koawin est ): 6.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.79E-007
Octanol/air (Koa) model: 3.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-005
Mackay model : 2.23E-005
Octanol/air (Koa) model: 2.96E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2022 E-12 cm3/molecule-sec
Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.037 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.62E-005 (Junge-Pankow, Mackay avg)
2.96E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3186 L/kg (MCI method)
Log Koc: 3.503 (MCI method)
Koc : 417.5 L/kg (Kow method)
Log Koc: 2.621 (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 = 1.662 (BCF = 45.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2833 days (HL = 1.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.88)
log Kow used: 3.02 (estimated)
Volatilization from Water:
Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.27 hours (1.928 days)
Half-Life from Model Lake : 614.2 hours (25.59 days)
Removal In Wastewater Treatment:
Total removal: 6.73 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.71 percent
Total to Air: 0.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.691 18.1 1000
Water 16.3 900 1000
Soil 80.1 1.8e+003 1000
Sediment 2.97 8.1e+003 0
Persistence Time: 1.07e+003 hr