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CAS Num: 013380-94-4
SMILES : O=C(C(C(C(C12)CC3)C3)C1)C2
CHEM : 4,7-Methano-5H-inden-5-one, octahydro-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 227.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
VP (Pa, 25 deg C) : 15.1 (Modified Grain method)
Subcooled liquid VP: 0.129 mm Hg (25 deg C, Mod-Grain method)
: 17.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 907.7
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 518.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-005 atm-m3/mole (3.13E+000 Pa-m3/mole)
Group Method: 1.81E-006 atm-m3/mole (1.84E-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: 2.461E-005 atm-m3/mole (2.493E+000 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 908 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -2.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5314
Biowin6 (MITI Non-Linear Model): 0.4224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0019
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 17.2 Pa (0.129 mm Hg)
Log Koa (Koawin est ): 5.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-007
Octanol/air (Koa) model: 3.45E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-006
Mackay model : 1.4E-005
Octanol/air (Koa) model: 2.76E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8570 E-12 cm3/molecule-sec
Half-Life = 0.635 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.614 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.01E-005 (Junge-Pankow, Mackay avg)
2.76E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 184.1 L/kg (MCI method)
Log Koc: 2.265 (MCI method)
Koc : 231.9 L/kg (Kow method)
Log Koc: 2.365 (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 = 1.151 (BCF = 14.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2316 days (HL = 0.5867 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.88)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 397.7 hours (16.57 days)
Half-Life from Model Lake : 4441 hours (185.1 days)
Removal In Wastewater Treatment:
Total removal: 2.65 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.45 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 1.28 15.2 1000
Water 26.2 360 1000
Soil 72.3 720 1000
Sediment 0.235 3.24e+003 0
Persistence Time: 460 hr