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CAS Num: 008014-13-9
SMILES : c1c(C(C)C)ccc(C(=O))c1
CHEM : Oils, cumin
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0587 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.82 (Mean VP of Antoine & Grain methods)
BP (exp database): 235.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 152.8
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 301.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-005 atm-m3/mole (2.65E+000 Pa-m3/mole)
Group Method: 6.43E-005 atm-m3/mole (6.52E+000 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: 7.492E-005 atm-m3/mole (7.591E+000 Pa-m3/mole)
VP: 0.0587 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -2.972 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0163
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8191 (weeks )
Biowin4 (Primary Survey Model) : 3.7620 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7066
Biowin6 (MITI Non-Linear Model): 0.8548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3364
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): 7.44 Pa (0.0558 mm Hg)
Log Koa (Koawin est ): 6.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03E-007
Octanol/air (Koa) model: 3.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.46E-005
Mackay model : 3.23E-005
Octanol/air (Koa) model: 2.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.6759 E-12 cm3/molecule-sec
Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.208 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.34E-005 (Junge-Pankow, Mackay avg)
2.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.07 L/kg (MCI method)
Log Koc: 1.725 (MCI method)
Koc : 281.3 L/kg (Kow method)
Log Koc: 2.449 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.756 (BCF = 57.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1456 days (HL = 1.398 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.090 (BCF = 122.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.090 (BAF = 122.9)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.33 hours
Half-Life from Model Lake : 236.6 hours (9.857 days)
Removal In Wastewater Treatment:
Total removal: 10.39 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.16 percent
Total to Air: 3.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 12.4 1000
Water 29.6 360 1000
Soil 68.5 720 1000
Sediment 0.119 3.24e+003 0
Persistence Time: 369 hr