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CAS Number:
SMILES : CCC(C)C(=O)OC1CC2(CC2C1=C)C(C)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00622 (Modified Grain method)
VP (Pa, 25 deg C) : 0.829 (Modified Grain method)
Subcooled liquid VP: 0.0116 mm Hg (25 deg C, Mod-Grain method)
: 1.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5057
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.513 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.98E-004 atm-m3/mole (9.10E+001 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: 3.825E-003 atm-m3/mole (3.876E+002 Pa-m3/mole)
VP: 0.00622 mm Hg (source: MPBPVP)
WS: 0.506 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -1.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6253
Biowin2 (Non-Linear Model) : 0.8817
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4468
Biowin6 (MITI Non-Linear Model): 0.2945
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2585
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): 1.55 Pa (0.0116 mm Hg)
Log Koa (Koawin est ): 6.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-006
Octanol/air (Koa) model: 2.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-005
Mackay model : 0.000155
Octanol/air (Koa) model: 0.000194
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7575 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.148 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000113 (Junge-Pankow, Mackay avg)
0.000194 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 8608 L/kg (Kow method)
Log Koc: 3.935 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.373E-004 L/mol-sec
Kb Half-Life at pH 8: 65.117 years
Kb Half-Life at pH 7: 651.166 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.333 (BCF = 2153 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1907 days (HL = 1.551 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 594.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.793 (BAF = 621.5)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 0.000898 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.571 hours
Half-Life from Model Lake : 157 hours (6.54 days)
Removal In Wastewater Treatment:
Total removal: 89.46 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 86.83 percent
Total to Air: 1.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.319 3.62 1000
Water 10.6 900 1000
Soil 87.5 1.8e+003 1000
Sediment 1.61 8.1e+003 0
Persistence Time: 855 hr