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CAS Num: 072152-81-9
SMILES : O=C(OC(C(=CCC1C(=C)C)C)C1)Cc(cccc2)c2
CHEM : Benzeneacetic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl es
ter
MOL FOR: C18 H22 O2
MOL WT : 270.37
------------------------------ 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) = 6.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 350.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00413 (Modified Grain method)
Subcooled liquid VP: 0.000131 mm Hg (25 deg C, Mod-Grain method)
: 0.0174 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.136
log Kow used: 6.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36872 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-005 atm-m3/mole (7.40E+000 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: 8.109E-005 atm-m3/mole (8.216E+000 Pa-m3/mole)
VP: 3.1E-005 mm Hg (source: MPBPVP)
WS: 0.136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.00 (KowWin est)
Log Kaw used: -2.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9758
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6230 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3206
Biowin6 (MITI Non-Linear Model): 0.1172
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0863
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): 0.0175 Pa (0.000131 mm Hg)
Log Koa (Koawin est ): 8.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000172
Octanol/air (Koa) model: 8.22E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00617
Mackay model : 0.0136
Octanol/air (Koa) model: 0.00653
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.4105 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.848 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00986 (Junge-Pankow, Mackay avg)
0.00653 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.931E+004 L/kg (MCI method)
Log Koc: 4.286 (MCI method)
Koc : 1.508E+004 L/kg (Kow method)
Log Koc: 4.178 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec
Kb Half-Life at pH 8: 155.913 days
Kb Half-Life at pH 7: 4.269 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.627 (BCF = 4240 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0008 days (HL = 1.002 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.541 (BCF = 347.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.563 (BAF = 365.9)
log Kow used: 6.00 (estimated)
Volatilization from Water:
Henry LC: 7.3E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.87 hours
Half-Life from Model Lake : 300 hours (12.5 days)
Removal In Wastewater Treatment:
Total removal: 92.17 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.32 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0232 0.455 1000
Water 12 900 1000
Soil 75.2 1.8e+003 1000
Sediment 12.8 8.1e+003 0
Persistence Time: 1.15e+003 hr