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CAS Number: 5835-18-7
SMILES : CC1CCC2C(CC(=O)CC2(O1)C)(C)C
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00352 (Modified Grain method)
VP (Pa, 25 deg C) : 0.469 (Modified Grain method)
Subcooled liquid VP: 0.00995 mm Hg (25 deg C, Mod-Grain method)
: 1.33 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 293.1
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1211.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-007 atm-m3/mole (1.84E-002 Pa-m3/mole)
Group Method: 4.55E-008 atm-m3/mole (4.62E-003 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: 3.323E-006 atm-m3/mole (3.368E-001 Pa-m3/mole)
VP: 0.00352 mm Hg (source: MPBPVP)
WS: 293 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -5.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0610
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2790 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2055 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4463
Biowin6 (MITI Non-Linear Model): 0.2215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2010
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): 1.33 Pa (0.00995 mm Hg)
Log Koa (Koawin est ): 7.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E-006
Octanol/air (Koa) model: 9.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.17E-005
Mackay model : 0.000181
Octanol/air (Koa) model: 0.000796
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9457 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
0.000796 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 145.1 L/kg (MCI method)
Log Koc: 2.162 (MCI method)
Koc : 252.3 L/kg (Kow method)
Log Koc: 2.402 (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 = 1.305 (BCF = 20.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0750 days (HL = 0.8413 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.476 (BCF = 29.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.476 (BAF = 29.93)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 1.82E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4667 hours (194.5 days)
Half-Life from Model Lake : 5.103E+004 hours (2126 days)
Removal In Wastewater Treatment:
Total removal: 3.05 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.297 8.04 1000
Water 21.4 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.192 8.1e+003 0
Persistence Time: 1.04e+003 hr