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CAS Num: 035044-58-7
SMILES : O=C(OCC)C(C(C=CC1)=C)C1(C)C
CHEM : 3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-,ethyl este
r
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 238.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0415 (Modified Grain method)
VP (Pa, 25 deg C) : 5.53 (Modified Grain method)
Subcooled liquid VP: 0.0467 mm Hg (25 deg C, Mod-Grain method)
: 6.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.1
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.101 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.24E-004 atm-m3/mole (6.32E+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: 8.768E-004 atm-m3/mole (8.884E+001 Pa-m3/mole)
VP: 0.0415 mm Hg (source: MPBPVP)
WS: 12.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -1.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6453
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6531
Biowin6 (MITI Non-Linear Model): 0.6157
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): 6.23 Pa (0.0467 mm Hg)
Log Koa (Koawin est ): 5.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82E-007
Octanol/air (Koa) model: 1.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-005
Mackay model : 3.85E-005
Octanol/air (Koa) model: 1.22E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.8848 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.880 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.8E-005 (Junge-Pankow, Mackay avg)
1.22E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 483.7 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 1523 L/kg (Kow method)
Log Koc: 3.183 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
Kb Half-Life at pH 8: 675.915 years
Kb Half-Life at pH 7: 6759.149 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.439 (BCF = 274.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5394 days (HL = 0.2888 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.059 (BCF = 114.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.059 (BAF = 114.7)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 0.000624 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.73 hours
Half-Life from Model Lake : 146.7 hours (6.111 days)
Removal In Wastewater Treatment:
Total removal: 50.01 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 36.70 percent
Total to Air: 12.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 0.818 1000
Water 15.2 900 1000
Soil 84.2 1.8e+003 1000
Sediment 0.407 8.1e+003 0
Persistence Time: 634 hr