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CAS Number: 68917-37-3
SMILES : c1(OC(=O)C)c(C(C)C)ccc(C)c1
CHEM : Oils, tobacco, resinoid
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0285 (Modified Grain method)
VP (Pa, 25 deg C) : 3.8 (Modified Grain method)
BP (exp database): 245 deg C
Subcooled liquid VP: 0.0344 mm Hg (25 deg C, Mod-Grain method)
: 4.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 40.9
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.537 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-004 atm-m3/mole (1.41E+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: 1.763E-004 atm-m3/mole (1.786E+001 Pa-m3/mole)
VP: 0.0285 mm Hg (source: MPBPVP)
WS: 40.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -2.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9395
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7648 (weeks )
Biowin4 (Primary Survey Model) : 3.6623 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5415
Biowin6 (MITI Non-Linear Model): 0.6011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0298
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.59 Pa (0.0344 mm Hg)
Log Koa (Koawin est ): 5.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E-007
Octanol/air (Koa) model: 1.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.23E-005
Octanol/air (Koa) model: 1.34E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7701 E-12 cm3/molecule-sec
Half-Life = 1.220 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.635 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.8E-005 (Junge-Pankow, Mackay avg)
1.34E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 493 L/kg (MCI method)
Log Koc: 2.693 (MCI method)
Koc : 700.2 L/kg (Kow method)
Log Koc: 2.845 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.099E+000 L/mol-sec
Kb Half-Life at pH 8: 7.301 days
Kb Half-Life at pH 7: 73.010 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.038 (BCF = 109.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7736 days (HL = 0.1684 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.785 (BCF = 60.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.785 (BAF = 60.94)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 0.000139 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.255 hours
Half-Life from Model Lake : 195.4 hours (8.142 days)
Removal In Wastewater Treatment:
Total removal: 20.36 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.60 percent
Total to Air: 5.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.97 29.3 1000
Water 21 360 1000
Soil 75.6 720 1000
Sediment 0.408 3.24e+003 0
Persistence Time: 427 hr