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CAS Number:
SMILES : CC12CCC3C(C1C(CCC2(=O))(C)O)C3(C)C
CHEM : (3aS,7S)-7-hydroxy-1,1,3a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-c
yclopropa[a]naphthalen-4-one
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000654 (Modified Grain method)
Subcooled liquid VP: 3.41E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00454 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 269.6
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 226.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.65E-009 atm-m3/mole (4.72E-004 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: 5.652E-009 atm-m3/mole (5.727E-004 Pa-m3/mole)
VP: 4.9E-006 mm Hg (source: MPBPVP)
WS: 270 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -6.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0901
Biowin2 (Non-Linear Model) : 0.0025
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0180 (months )
Biowin4 (Primary Survey Model) : 3.0242 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4475
Biowin6 (MITI Non-Linear Model): 0.1636
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2385
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): 0.00455 Pa (3.41E-005 mm Hg)
Log Koa (Koawin est ): 9.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00066
Octanol/air (Koa) model: 0.00118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0233
Mackay model : 0.0501
Octanol/air (Koa) model: 0.0861
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.9216 E-12 cm3/molecule-sec
Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0367 (Junge-Pankow, Mackay avg)
0.0861 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 148.8 L/kg (MCI method)
Log Koc: 2.173 (MCI method)
Koc : 222.1 L/kg (Kow method)
Log Koc: 2.347 (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 = 1.620 (BCF = 41.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2578 days (HL = 0.5523 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.831 (BCF = 67.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.831 (BAF = 67.69)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 4.65E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.936E+005 hours (8066 days)
Half-Life from Model Lake : 2.112E+006 hours (8.799E+004 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0246 9.19 1000
Water 14.5 1.44e+003 1000
Soil 85.3 2.88e+003 1000
Sediment 0.139 1.3e+004 0
Persistence Time: 2.27e+003 hr