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CAS Number:
SMILES : O=C2CCCC3(C)CCC1CC23OC1(C)C
CHEM :
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ 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): 292.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00129 (Modified Grain method)
VP (Pa, 25 deg C) : 0.171 (Modified Grain method)
Subcooled liquid VP: 0.00517 mm Hg (25 deg C, Mod-Grain method)
: 0.69 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 94.96
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 522.49 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.53E-007 atm-m3/mole (7.63E-002 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: 3.974E-006 atm-m3/mole (4.027E-001 Pa-m3/mole)
VP: 0.00129 mm Hg (source: MPBPVP)
WS: 95 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: -4.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2506
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0403 (months )
Biowin4 (Primary Survey Model) : 3.0347 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5048
Biowin6 (MITI Non-Linear Model): 0.3494
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7351
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): 0.689 Pa (0.00517 mm Hg)
Log Koa (Koawin est ): 7.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.35E-006
Octanol/air (Koa) model: 7.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000157
Mackay model : 0.000348
Octanol/air (Koa) model: 0.000609
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1424 E-12 cm3/molecule-sec
Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.372 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000253 (Junge-Pankow, Mackay avg)
0.000609 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 285.3 L/kg (MCI method)
Log Koc: 2.455 (MCI method)
Koc : 476.9 L/kg (Kow method)
Log Koc: 2.678 (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 = 1.635 (BCF = 43.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3161 days (HL = 0.4829 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.826 (BCF = 67.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.826 (BAF = 67.06)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 7.53E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1161 hours (48.37 days)
Half-Life from Model Lake : 1.279E+004 hours (532.9 days)
Removal In Wastewater Treatment:
Total removal: 5.56 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.335 12.7 1000
Water 17 1.44e+003 1000
Soil 82.3 2.88e+003 1000
Sediment 0.297 1.3e+004 0
Persistence Time: 1.5e+003 hr