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CAS Number: 1888-80-8
SMILES : CCOC1CC2CCC1(C2(C)C)C
CHEM : 3-ethoxy-4,7,7-trimethylbicyclo[2.2.1]heptane
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.422 (Modified Grain method)
VP (Pa, 25 deg C) : 56.3 (Modified Grain method)
Subcooled liquid VP: 0.423 mm Hg (25 deg C, Mod-Grain method)
: 56.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.96
log Kow used: 4.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.315 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-003 atm-m3/mole (2.89E+002 Pa-m3/mole)
Group Method: 5.48E-004 atm-m3/mole (5.55E+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: 5.339E-003 atm-m3/mole (5.410E+002 Pa-m3/mole)
VP: 0.422 mm Hg (source: MPBPVP)
WS: 19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (KowWin est)
Log Kaw used: -0.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0545
Biowin2 (Non-Linear Model) : 0.0016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3634 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2681 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4416
Biowin6 (MITI Non-Linear Model): 0.2519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6631
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): 56.4 Pa (0.423 mm Hg)
Log Koa (Koawin est ): 4.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.32E-008
Octanol/air (Koa) model: 2.31E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-006
Mackay model : 4.26E-006
Octanol/air (Koa) model: 1.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3253 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.749 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.09E-006 (Junge-Pankow, Mackay avg)
1.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 736.1 L/kg (MCI method)
Log Koc: 2.867 (MCI method)
Koc : 1173 L/kg (Kow method)
Log Koc: 3.069 (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 = 2.334 (BCF = 215.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5838 days (HL = 3.835 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.825 (BCF = 668.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.828 (BAF = 673.7)
log Kow used: 4.04 (estimated)
Volatilization from Water:
Henry LC: 0.000548 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.82 hours
Half-Life from Model Lake : 144 hours (5.999 days)
Removal In Wastewater Treatment:
Total removal: 42.98 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 29.34 percent
Total to Air: 13.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 11.5 1000
Water 13.2 900 1000
Soil 85.2 1.8e+003 1000
Sediment 0.536 8.1e+003 0
Persistence Time: 744 hr