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CAS Number:
SMILES : CC2(C)C(CCC(=O)(C))C2C1C(=O)CCC1C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000264 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0352 (Modified Grain method)
Subcooled liquid VP: 0.00131 mm Hg (25 deg C, Mod-Grain method)
: 0.174 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 80.38
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 105.66 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-007 atm-m3/mole (1.12E-002 Pa-m3/mole)
Group Method: 7.05E-009 atm-m3/mole (7.15E-004 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: 1.021E-006 atm-m3/mole (1.035E-001 Pa-m3/mole)
VP: 0.000264 mm Hg (source: MPBPVP)
WS: 80.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -5.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4648
Biowin2 (Non-Linear Model) : 0.0485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4198 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3089 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5018
Biowin6 (MITI Non-Linear Model): 0.2075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6305
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): 0.175 Pa (0.00131 mm Hg)
Log Koa (Koawin est ): 8.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-005
Octanol/air (Koa) model: 5.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00062
Mackay model : 0.00137
Octanol/air (Koa) model: 0.00415
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0306 E-12 cm3/molecule-sec
Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.537 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000996 (Junge-Pankow, Mackay avg)
0.00415 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 272.6 L/kg (MCI method)
Log Koc: 2.436 (MCI method)
Koc : 921.8 L/kg (Kow method)
Log Koc: 2.965 (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 = 1.632 (BCF = 42.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6146 days (HL = 0.2429 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.696 (BCF = 49.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.696 (BAF = 49.71)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 7.05E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.277E+005 hours (5320 days)
Half-Life from Model Lake : 1.393E+006 hours (5.804E+004 days)
Removal In Wastewater Treatment:
Total removal: 5.52 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 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 0.0501 15.1 1000
Water 14.2 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.22 8.1e+003 0
Persistence Time: 1.64e+003 hr