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CAS Number:
SMILES : C1CCCC2CC2CCCCCCC(=O)OCCC1
CHEM :
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ 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) = 6.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.71E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00116 (Modified Grain method)
Subcooled liquid VP: 1.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00253 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02566
log Kow used: 6.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6459 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-003 atm-m3/mole (1.82E+002 Pa-m3/mole)
Group Method: 2.68E-004 atm-m3/mole (2.72E+001 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: 1.190E-004 atm-m3/mole (1.206E+001 Pa-m3/mole)
VP: 8.71E-006 mm Hg (source: MPBPVP)
WS: 0.0257 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.88 (KowWin est)
Log Kaw used: -1.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7949
Biowin2 (Non-Linear Model) : 0.9646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7506 (weeks )
Biowin4 (Primary Survey Model) : 3.6923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5643
Biowin6 (MITI Non-Linear Model): 0.5824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5934
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00252 Pa (1.89E-005 mm Hg)
Log Koa (Koawin est ): 8.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00119
Octanol/air (Koa) model: 2.53E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0412
Mackay model : 0.087
Octanol/air (Koa) model: 0.00202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.9104 E-12 cm3/molecule-sec
Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0641 (Junge-Pankow, Mackay avg)
0.00202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.522E+004 L/kg (MCI method)
Log Koc: 4.182 (MCI method)
Koc : 4.624E+004 L/kg (Kow method)
Log Koc: 4.665 (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 = 4.204 (BCF = 1.6e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1531 days (HL = 14.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.298 (BCF = 1987)
Log BAF Arnot-Gobas method (upper trophic) = 4.937 (BAF = 8.64e+004)
log Kow used: 6.88 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.232 hours
Half-Life from Model Lake : 193.9 hours (8.081 days)
Removal In Wastewater Treatment:
Total removal: 93.79 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.98 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 1.46 14.3 1000
Water 18 360 1000
Soil 74.6 720 1000
Sediment 5.88 3.24e+003 0
Persistence Time: 474 hr