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CAS Number: 886449-15-6
SMILES : CC1CCC(C(C1)OCCC(=O)C)C(C)C
CHEM :
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0067 (Modified Grain method)
VP (Pa, 25 deg C) : 0.893 (Modified Grain method)
Subcooled liquid VP: 0.00925 mm Hg (25 deg C, Mod-Grain method)
: 1.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.39
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 294.83 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E-006 atm-m3/mole (4.41E-001 Pa-m3/mole)
Group Method: 6.29E-007 atm-m3/mole (6.37E-002 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: 6.161E-005 atm-m3/mole (6.243E+000 Pa-m3/mole)
VP: 0.0067 mm Hg (source: MPBPVP)
WS: 32.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -3.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2993
Biowin2 (Non-Linear Model) : 0.0165
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6678 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4892 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3042
Biowin6 (MITI Non-Linear Model): 0.1067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4869
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): 1.23 Pa (0.00925 mm Hg)
Log Koa (Koawin est ): 7.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E-006
Octanol/air (Koa) model: 4.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.79E-005
Mackay model : 0.000195
Octanol/air (Koa) model: 0.000349
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.3496 E-12 cm3/molecule-sec
Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.278 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000141 (Junge-Pankow, Mackay avg)
0.000349 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 323.9 L/kg (MCI method)
Log Koc: 2.510 (MCI method)
Koc : 924.8 L/kg (Kow method)
Log Koc: 2.966 (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 = 1.979 (BCF = 95.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0798 days (HL = 0.8322 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.234 (BCF = 171.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.235 (BAF = 171.6)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1402 hours (58.42 days)
Half-Life from Model Lake : 1.542E+004 hours (642.5 days)
Removal In Wastewater Treatment:
Total removal: 13.06 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.85 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.2 4.56 1000
Water 19.9 900 1000
Soil 79.5 1.8e+003 1000
Sediment 0.362 8.1e+003 0
Persistence Time: 1.02e+003 hr