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CAS Number:
SMILES : CC12CCCC(C1CCC(=C)C2CC(=O))(C)C
CHEM :
MOL FOR: C16 H26 O1
MOL WT : 234.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000677 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0903 (Modified Grain method)
Subcooled liquid VP: 0.00217 mm Hg (25 deg C, Mod-Grain method)
: 0.289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7758
log Kow used: 5.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2749 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.13E-004 atm-m3/mole (6.21E+001 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: 2.691E-004 atm-m3/mole (2.727E+001 Pa-m3/mole)
VP: 0.000677 mm Hg (source: MPBPVP)
WS: 0.776 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.35 (KowWin est)
Log Kaw used: -1.601 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.951
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5527
Biowin2 (Non-Linear Model) : 0.9682
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2793 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3993 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7480
Biowin6 (MITI Non-Linear Model): 0.6834
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5907
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): 0.289 Pa (0.00217 mm Hg)
Log Koa (Koawin est ): 6.951
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-005
Octanol/air (Koa) model: 2.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000374
Mackay model : 0.000829
Octanol/air (Koa) model: 0.000175
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.2407 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.377 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000602 (Junge-Pankow, Mackay avg)
0.000175 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1323 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 4519 L/kg (Kow method)
Log Koc: 3.655 (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 v3.01):
Log BCF from regression-based method = 3.198 (BCF = 1576 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2675 days (HL = 18.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.682 (BCF = 4805)
Log BAF Arnot-Gobas method (upper trophic) = 4.189 (BAF = 1.546e+004)
log Kow used: 5.35 (estimated)
Volatilization from Water:
Henry LC: 0.000613 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.024 hours
Half-Life from Model Lake : 161.4 hours (6.724 days)
Removal In Wastewater Treatment:
Total removal: 86.70 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 83.87 percent
Total to Air: 2.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.236 2.46 1000
Water 11.8 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.865 8.1e+003 0
Persistence Time: 810 hr