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CAS Number: 406700-80-9
SMILES : Cc1c(cc(cc1)C(C)C)OC=O
CHEM :
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0327 (Modified Grain method)
VP (Pa, 25 deg C) : 4.36 (Modified Grain method)
Subcooled liquid VP: 0.0378 mm Hg (25 deg C, Mod-Grain method)
: 5.04 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 140.7
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 90.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.90E-004 atm-m3/mole (1.93E+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: 5.450E-005 atm-m3/mole (5.523E+000 Pa-m3/mole)
VP: 0.0327 mm Hg (source: MPBPVP)
WS: 141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -2.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.160
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9462
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7958 (weeks )
Biowin4 (Primary Survey Model) : 3.6825 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5828
Biowin6 (MITI Non-Linear Model): 0.6890
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1094
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): 5.04 Pa (0.0378 mm Hg)
Log Koa (Koawin est ): 5.160
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E-007
Octanol/air (Koa) model: 3.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.15E-005
Mackay model : 4.76E-005
Octanol/air (Koa) model: 2.84E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9509 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.976 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.46E-005 (Junge-Pankow, Mackay avg)
2.84E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 321.6 L/kg (MCI method)
Log Koc: 2.507 (MCI method)
Koc : 352 L/kg (Kow method)
Log Koc: 2.547 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.310E+002 L/mol-sec
Kb Half-Life at pH 8: 1.470 hours
Kb Half-Life at pH 7: 14.699 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.677 (BCF = 47.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1509 days (HL = 0.07065 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.369 (BCF = 23.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.369 (BAF = 23.36)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 0.00019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.476 hours
Half-Life from Model Lake : 171.7 hours (7.153 days)
Removal In Wastewater Treatment:
Total removal: 13.91 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.73 percent
Total to Air: 8.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.628 3.95 1000
Water 21.7 360 1000
Soil 77.3 720 1000
Sediment 0.299 3.24e+003 0
Persistence Time: 393 hr