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CAS Number: 71493-03-3
SMILES : CC1=CCC(CC2CC2(C(=O)CC1)C)(C)C
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00114 (Modified Grain method)
VP (Pa, 25 deg C) : 0.151 (Modified Grain method)
Subcooled liquid VP: 0.00407 mm Hg (25 deg C, Mod-Grain method)
: 0.543 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.918
log Kow used: 4.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-004 atm-m3/mole (3.04E+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: 1.723E-004 atm-m3/mole (1.746E+001 Pa-m3/mole)
VP: 0.00114 mm Hg (source: MPBPVP)
WS: 1.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.98 (KowWin est)
Log Kaw used: -1.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.891
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2816
Biowin2 (Non-Linear Model) : 0.0176
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2655 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2007 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4285
Biowin6 (MITI Non-Linear Model): 0.2602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1767
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): 0.543 Pa (0.00407 mm Hg)
Log Koa (Koawin est ): 6.891
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.53E-006
Octanol/air (Koa) model: 1.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0002
Mackay model : 0.000442
Octanol/air (Koa) model: 0.000153
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.2856 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.347 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000321 (Junge-Pankow, Mackay avg)
0.000153 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1968 L/kg (MCI method)
Log Koc: 3.294 (MCI method)
Koc : 7504 L/kg (Kow method)
Log Koc: 3.875 (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 = 2.952 (BCF = 895.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8720 days (HL = 7.447 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.345 (BCF = 2213)
Log BAF Arnot-Gobas method (upper trophic) = 3.432 (BAF = 2701)
log Kow used: 4.98 (estimated)
Volatilization from Water:
Henry LC: 0.0003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.412 hours
Half-Life from Model Lake : 172.6 hours (7.192 days)
Removal In Wastewater Treatment:
Total removal: 78.08 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 75.03 percent
Total to Air: 2.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0404 0.517 1000
Water 11.7 900 1000
Soil 87 1.8e+003 1000
Sediment 1.29 8.1e+003 0
Persistence Time: 919 hr