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CAS Number: 122795-41-9
SMILES : CCC1CC2CC1CC2OC
CHEM : 5-ethyl-2-methoxybicyclo[2.2.1]heptane
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 183.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 151 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 152.8
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 266.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-003 atm-m3/mole (1.64E+002 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+001 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: 1.501E-003 atm-m3/mole (1.521E+002 Pa-m3/mole)
VP: 1.13 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -1.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.309
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3267
Biowin2 (Non-Linear Model) : 0.0684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8496 (weeks )
Biowin4 (Primary Survey Model) : 3.6154 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4139
Biowin6 (MITI Non-Linear Model): 0.2019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2434
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): 137 Pa (1.03 mm Hg)
Log Koa (Koawin est ): 4.309
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-008
Octanol/air (Koa) model: 5E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-007
Mackay model : 1.75E-006
Octanol/air (Koa) model: 4E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2594 E-12 cm3/molecule-sec
Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.037 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.27E-006 (Junge-Pankow, Mackay avg)
4E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 327.7 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 368 L/kg (Kow method)
Log Koc: 2.566 (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 v3.00):
Log BCF from regression-based method = 1.735 (BCF = 54.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5089 days (HL = 3.227 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.801 hours
Half-Life from Model Lake : 145.6 hours (6.067 days)
Removal In Wastewater Treatment:
Total removal: 17.67 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.40 percent
Total to Air: 11.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.89 12.1 1000
Water 21.1 360 1000
Soil 76.7 720 1000
Sediment 0.295 3.24e+003 0
Persistence Time: 381 hr