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CAS Num: 000631-71-0
SMILES : C12(C)C3CCC(C(C)C)=CC3=CCC1C(C(=O)OCC)(C)CCC2
CHEM :
MOL FOR: C22 H34 O2
MOL WT : 330.52
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 373.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.41E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000454 (Modified Grain method)
Subcooled liquid VP: 3.63E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00484 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.005342
log Kow used: 7.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010401 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-003 atm-m3/mole (2.91E+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: 2.776E-004 atm-m3/mole (2.813E+001 Pa-m3/mole)
VP: 3.41E-006 mm Hg (source: MPBPVP)
WS: 0.00534 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.24 (KowWin est)
Log Kaw used: -0.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3965
Biowin2 (Non-Linear Model) : 0.2589
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1847 (months )
Biowin4 (Primary Survey Model) : 3.2930 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3643
Biowin6 (MITI Non-Linear Model): 0.1064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9865
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): 0.00484 Pa (3.63E-005 mm Hg)
Log Koa (Koawin est ): 8.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00062
Octanol/air (Koa) model: 3.64E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0219
Mackay model : 0.0472
Octanol/air (Koa) model: 0.0029
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 278.7657 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.626 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0346 (Junge-Pankow, Mackay avg)
0.0029 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.61E+005 L/kg (MCI method)
Log Koc: 5.207 (MCI method)
Koc : 7.314E+004 L/kg (Kow method)
Log Koc: 4.864 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec
Kb Half-Life at pH 8: 1.919 years
Kb Half-Life at pH 7: 19.191 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.007 (BCF = 1.017e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9891 days (HL = 9.753 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.906 (BCF = 805.7)
Log BAF Arnot-Gobas method (upper trophic) = 4.561 (BAF = 3.641e+004)
log Kow used: 7.24 (estimated)
Volatilization from Water:
Henry LC: 0.00287 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.226 hours
Half-Life from Model Lake : 176.7 hours (7.364 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.04 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 0.00082 0.0267 1000
Water 5.13 1.44e+003 1000
Soil 63.5 2.88e+003 1000
Sediment 31.3 1.3e+004 0
Persistence Time: 2.15e+003 hr