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CAS Number: 137886-46-5
SMILES : CCOC(=O)C=Cc1c(c(ccc1)C(C)C)C(C)C
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) = 5.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000146 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0194 (Modified Grain method)
Subcooled liquid VP: 0.000411 mm Hg (25 deg C, Mod-Grain method)
: 0.0549 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2494
log Kow used: 5.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.4825 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-005 atm-m3/mole (2.11E+000 Pa-m3/mole)
Group Method: 5.73E-006 atm-m3/mole (5.81E-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: 2.006E-004 atm-m3/mole (2.032E+001 Pa-m3/mole)
VP: 0.000146 mm Hg (source: MPBPVP)
WS: 0.249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.76 (KowWin est)
Log Kaw used: -3.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.830
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9071
Biowin2 (Non-Linear Model) : 0.9895
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6143 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5640 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3502
Biowin6 (MITI Non-Linear Model): 0.2542
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0400
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): 0.0548 Pa (0.000411 mm Hg)
Log Koa (Koawin est ): 8.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-005
Octanol/air (Koa) model: 0.000166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00197
Mackay model : 0.00436
Octanol/air (Koa) model: 0.0131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.1844 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 33.8444 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00317 (Junge-Pankow, Mackay avg)
0.0131 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9508 L/kg (MCI method)
Log Koc: 3.978 (MCI method)
Koc : 1.111E+004 L/kg (Kow method)
Log Koc: 4.046 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.468 (BCF = 2934 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0541 days (HL = 1.133 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.626 (BCF = 422.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.643 (BAF = 439.1)
log Kow used: 5.76 (estimated)
Volatilization from Water:
Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 166.5 hours (6.939 days)
Half-Life from Model Lake : 1952 hours (81.33 days)
Removal In Wastewater Treatment:
Total removal: 90.80 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.03 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.247 6.26 1000
Water 15.6 900 1000
Soil 75.8 1.8e+003 1000
Sediment 8.38 8.1e+003 0
Persistence Time: 1.14e+003 hr