SMILES : O=C(C(CC(C(CC1C2)C2)C13)C)C3
CHEM : 1,4-Methanonaphthalen-6(2H)-one, octahydro-7-methyl-
CAS NUM: 041724-19-0
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 259.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0166 (Modified Grain method)
Subcooled liquid VP: 0.0271 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 450.4
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.881 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.44E-005 atm-m3/mole
Group Method: 4.35E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.646E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -2.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6695
Biowin2 (Non-Linear Model) : 0.5060
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7827 (weeks )
Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4608
Biowin6 (MITI Non-Linear Model): 0.2257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0382
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 5.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 3.11E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 2.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6432 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 502.5
Log Koc: 2.701
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.190 (BCF = 15.47)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 4.35E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 273.5 hours (11.39 days)
Half-Life from Model Lake : 2087 hours (86.97 days)
Removal In Wastewater Treatment:
Total removal: 3.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.08 11.3 1000
Water 27.5 360 1000
Soil 71.2 720 1000
Sediment 0.177 3.24e+003 0
Persistence Time: 443 hr