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CAS Number: 94200-11-0
SMILES : C1C23CCC(C1C(C)(C)C2CCC3C)(OC(=O)CC)C
CHEM :
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000195 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0259 (Modified Grain method)
Subcooled liquid VP: 0.000911 mm Hg (25 deg C, Mod-Grain method)
: 0.121 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1744
log Kow used: 5.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14273 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-003 atm-m3/mole (1.07E+002 Pa-m3/mole)
Group Method: 8.10E-005 atm-m3/mole (8.21E+000 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: 4.096E-004 atm-m3/mole (4.151E+001 Pa-m3/mole)
VP: 0.000195 mm Hg (source: MPBPVP)
WS: 0.174 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.82 (KowWin est)
Log Kaw used: -1.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2374
Biowin2 (Non-Linear Model) : 0.1156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0877 (months )
Biowin4 (Primary Survey Model) : 3.2147 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6178
Biowin6 (MITI Non-Linear Model): 0.3662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8483
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): 0.121 Pa (0.000911 mm Hg)
Log Koa (Koawin est ): 7.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E-005
Octanol/air (Koa) model: 3.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000891
Mackay model : 0.00197
Octanol/air (Koa) model: 0.000302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3327 E-12 cm3/molecule-sec
Half-Life = 0.867 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00143 (Junge-Pankow, Mackay avg)
0.000302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.35E+004 L/kg (MCI method)
Log Koc: 4.130 (MCI method)
Koc : 1.199E+004 L/kg (Kow method)
Log Koc: 4.079 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec
Kb Half-Life at pH 8: 315.342 days
Kb Half-Life at pH 7: 8.634 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.509 (BCF = 3225 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2990 days (HL = 1.991 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.857 (BCF = 719.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.911 (BAF = 814.9)
log Kow used: 5.82 (estimated)
Volatilization from Water:
Henry LC: 8.1E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.76 hours
Half-Life from Model Lake : 290.1 hours (12.09 days)
Removal In Wastewater Treatment:
Total removal: 91.24 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.35 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.575 20.8 1000
Water 9.27 1.44e+003 1000
Soil 80.9 2.88e+003 1000
Sediment 9.25 1.3e+004 0
Persistence Time: 1.7e+003 hr