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CAS Number:
SMILES : CC1=CC=CC2(C)CC(=O)C3(CC12)OC3(C)C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000387 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0516 (Modified Grain method)
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 90.9
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 190.91 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-006 atm-m3/mole (1.89E-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: 1.301E-006 atm-m3/mole (1.319E-001 Pa-m3/mole)
VP: 0.000387 mm Hg (source: MPBPVP)
WS: 90.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -4.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.057
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2554
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0183 (months )
Biowin4 (Primary Survey Model) : 3.0203 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4151
Biowin6 (MITI Non-Linear Model): 0.1479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5552
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): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 7.057
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 2.8E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.000224
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.5323 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.643 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.000224 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 467.1 L/kg (MCI method)
Log Koc: 2.669 (MCI method)
Koc : 453.2 L/kg (Kow method)
Log Koc: 2.656 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.783E-005 L/mol-sec
Ka Half-Life at pH 7: 3798.060 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.608 (BCF = 40.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1976 days (HL = 0.6345 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.33)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 1.87E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 478.8 hours (19.95 days)
Half-Life from Model Lake : 5351 hours (223 days)
Removal In Wastewater Treatment:
Total removal: 5.31 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0163 0.495 1000
Water 16.1 1.44e+003 1000
Soil 83.5 2.88e+003 1000
Sediment 0.46 1.3e+004 0
Persistence Time: 1.5e+003 hr