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CAS Num: 068845-01-2
SMILES : O(C1(C(C(CC2)(C)C)CCC3(O)C)C3)C12
CHEM : 3H-Naphth[1,8a-b]oxiren-7-ol, octahydro-4,4,7-trimethyl-
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 2.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000253 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0337 (Modified Grain method)
Subcooled liquid VP: 0.000745 mm Hg (25 deg C, Mod-Grain method)
: 0.0993 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 913.1
log Kow used: 2.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1098.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-008 atm-m3/mole (1.95E-003 Pa-m3/mole)
Group Method: 9.74E-010 atm-m3/mole (9.87E-005 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: 7.668E-008 atm-m3/mole (7.769E-003 Pa-m3/mole)
VP: 0.000253 mm Hg (source: MPBPVP)
WS: 913 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (KowWin est)
Log Kaw used: -6.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.603
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2517
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0894 (months )
Biowin4 (Primary Survey Model) : 3.0742 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4155
Biowin6 (MITI Non-Linear Model): 0.1863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1837
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): 0.0993 Pa (0.000745 mm Hg)
Log Koa (Koawin est ): 8.603
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E-005
Octanol/air (Koa) model: 9.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00109
Mackay model : 0.00241
Octanol/air (Koa) model: 0.00781
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3097 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00175 (Junge-Pankow, Mackay avg)
0.00781 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.75 L/kg (MCI method)
Log Koc: 1.986 (MCI method)
Koc : 63.96 L/kg (Kow method)
Log Koc: 1.806 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 9.605E-001 L/mol-sec
Ka Half-Life at pH 7: 83.518 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.318 (BCF = 20.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3363 days (HL = 0.461 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.456 (BCF = 28.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.456 (BAF = 28.61)
log Kow used: 2.50 (estimated)
Volatilization from Water:
Henry LC: 1.93E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.4E+004 hours (1833 days)
Half-Life from Model Lake : 4.801E+005 hours (2E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.99 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 0.0814 7.71 1000
Water 18.3 1.44e+003 1000
Soil 81.5 2.88e+003 1000
Sediment 0.125 1.3e+004 0
Persistence Time: 1.82e+003 hr