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CAS Number: 58641-29-5
SMILES : C1(C(C)C)C(OC(=O)c2ccccc2)CC(C)CC1
CHEM :
MOL FOR: C17 H24 O2
MOL WT : 260.38
------------------------------ 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) = 5.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000138 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0184 (Modified Grain method)
Subcooled liquid VP: 0.000368 mm Hg (25 deg C, Mod-Grain method)
: 0.0491 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2124
log Kow used: 5.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1905 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-004 atm-m3/mole (1.99E+001 Pa-m3/mole)
Group Method: 1.28E-004 atm-m3/mole (1.30E+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: 2.226E-004 atm-m3/mole (2.255E+001 Pa-m3/mole)
VP: 0.000138 mm Hg (source: MPBPVP)
WS: 0.212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.84 (KowWin est)
Log Kaw used: -2.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9259
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7860 (weeks )
Biowin4 (Primary Survey Model) : 3.7059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3694
Biowin6 (MITI Non-Linear Model): 0.1591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1027
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): 0.0491 Pa (0.000368 mm Hg)
Log Koa (Koawin est ): 7.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-005
Octanol/air (Koa) model: 2.12E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0022
Mackay model : 0.00487
Octanol/air (Koa) model: 0.00169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1458 E-12 cm3/molecule-sec
Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00354 (Junge-Pankow, Mackay avg)
0.00169 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.081E+004 L/kg (MCI method)
Log Koc: 4.034 (MCI method)
Koc : 1.23E+004 L/kg (Kow method)
Log Koc: 4.090 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec
Kb Half-Life at pH 8: 2.332 years
Kb Half-Life at pH 7: 23.323 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.521 (BCF = 3322 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0017 days (HL = 1.004 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 367.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.581 (BAF = 381.4)
log Kow used: 5.84 (estimated)
Volatilization from Water:
Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.027 hours
Half-Life from Model Lake : 233.8 hours (9.741 days)
Removal In Wastewater Treatment:
Total removal: 91.37 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.42 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 12.7 1000
Water 18.8 360 1000
Soil 74 720 1000
Sediment 5.85 3.24e+003 0
Persistence Time: 467 hr