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CAS Num: 068952-43-2
SMILES : COc(cc1)ccc1C=CC
CHEM : Oils, star anise
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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.46 (Mean VP of Antoine & Grain methods)
MP (exp database): 21.35 deg C
BP (exp database): 234 deg C
VP (exp database): 7.05E-02 mm Hg (9.40E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 98.68
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 111 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.519 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-004 atm-m3/mole (2.60E+001 Pa-m3/mole)
Group Method: 2.23E-003 atm-m3/mole (2.26E+002 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: 1.253E-004 atm-m3/mole (1.270E+001 Pa-m3/mole)
VP: 0.0634 mm Hg (source: MPBPVP)
WS: 98.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -1.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8089
Biowin2 (Non-Linear Model) : 0.9590
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8135 (weeks )
Biowin4 (Primary Survey Model) : 3.7110 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5125
Biowin6 (MITI Non-Linear Model): 0.5365
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3262
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): 9.4 Pa (0.0705 mm Hg)
Log Koa (Koawin est ): 5.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-007
Octanol/air (Koa) model: 5.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.15E-005
Mackay model : 2.55E-005
Octanol/air (Koa) model: 4.6E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.85E-005 (Junge-Pankow, Mackay avg)
4.6E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 521 L/kg (MCI method)
Log Koc: 2.717 (MCI method)
Koc : 718 L/kg (Kow method)
Log Koc: 2.856 (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 = 1.903 (BCF = 79.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3806 days (HL = 2.402 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.315 (BCF = 206.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.315 (BAF = 206.5)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.562 hours
Half-Life from Model Lake : 119.1 hours (4.963 days)
Removal In Wastewater Treatment:
Total removal: 51.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 8.25 percent
Total to Air: 43.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.598 1.82 1000
Water 24.6 360 1000
Soil 74.3 720 1000
Sediment 0.5 3.24e+003 0
Persistence Time: 265 hr