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CAS Num: 067905-40-2
SMILES : O=C(OC)C(O1)C1(C=CC(C(=CCC2)C)C2(C)C)C
CHEM : Oxiranecarboxylic acid, 3-methyl-3-[2-(2,6,6-trimethyl-2-cyclohexen-1
-yl)ethenyl]-, methyl ester
MOL FOR: C16 H24 O3
MOL WT : 264.37
------------------------------ 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) = 5.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 319.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000148 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0197 (Modified Grain method)
Subcooled liquid VP: 0.000699 mm Hg (25 deg C, Mod-Grain method)
: 0.0932 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3702
log Kow used: 5.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.335 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-005 atm-m3/mole (2.48E+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: 1.391E-004 atm-m3/mole (1.409E+001 Pa-m3/mole)
VP: 0.000148 mm Hg (source: MPBPVP)
WS: 0.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.53 (KowWin est)
Log Kaw used: -3.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0806
Biowin2 (Non-Linear Model) : 0.0282
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3223 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4910
Biowin6 (MITI Non-Linear Model): 0.1719
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6973
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): 0.0932 Pa (0.000699 mm Hg)
Log Koa (Koawin est ): 8.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22E-005
Octanol/air (Koa) model: 8.34E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00116
Mackay model : 0.00257
Octanol/air (Koa) model: 0.00663
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.6690 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 157.2690 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00186 (Junge-Pankow, Mackay avg)
0.00663 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1043 L/kg (MCI method)
Log Koc: 3.018 (MCI method)
Koc : 6725 L/kg (Kow method)
Log Koc: 3.828 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec
Kb Half-Life at pH 8: 638.399 years
Kb Half-Life at pH 7: 6383.988 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 3.504E+000 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 8.215E-001 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 22.892 days [cis-isomer]
Ka Half-Life at pH 7: 97.652 days [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.318 (BCF = 2078 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1553 days (HL = 0.6993 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.439 (BCF = 274.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.443 (BAF = 277.4)
log Kow used: 5.53 (estimated)
Volatilization from Water:
Henry LC: 2.44E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 40.67 hours (1.695 days)
Half-Life from Model Lake : 580.1 hours (24.17 days)
Removal In Wastewater Treatment:
Total removal: 88.67 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.84 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 0.0246 0.461 1000
Water 16.9 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.963 8.1e+003 0
Persistence Time: 1.01e+003 hr