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CAS Number: 20056-59-1
SMILES : c(ccc1CCCCCCCC)cc1OC
CHEM : ANISOLE, O-OCTYL-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00125 (Modified Grain method)
VP (Pa, 25 deg C) : 0.167 (Modified Grain method)
Subcooled liquid VP: 0.00229 mm Hg (25 deg C, Mod-Grain method)
: 0.305 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2294
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.092316 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-003 atm-m3/mole (2.59E+002 Pa-m3/mole)
Group Method: 5.73E-002 atm-m3/mole (5.81E+003 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: 1.580E-003 atm-m3/mole (1.601E+002 Pa-m3/mole)
VP: 0.00125 mm Hg (source: MPBPVP)
WS: 0.229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -0.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9376
Biowin2 (Non-Linear Model) : 0.9895
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8776 (weeks )
Biowin4 (Primary Survey Model) : 3.8075 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5263
Biowin6 (MITI Non-Linear Model): 0.6127
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1897
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): 0.305 Pa (0.00229 mm Hg)
Log Koa (Koawin est ): 7.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-006
Octanol/air (Koa) model: 2.69E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000355
Mackay model : 0.000785
Octanol/air (Koa) model: 0.000215
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5585 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.511 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00057 (Junge-Pankow, Mackay avg)
0.000215 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.069E+004 L/kg (MCI method)
Log Koc: 4.029 (MCI method)
Koc : 2.153E+004 L/kg (Kow method)
Log Koc: 4.333 (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 v3.01):
Log BCF from regression-based method = 2.290 (BCF = 195.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8394 days (HL = 6.909 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.329 (BCF = 2133)
Log BAF Arnot-Gobas method (upper trophic) = 3.843 (BAF = 6962)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 0.0573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.53 hours
Half-Life from Model Lake : 141.2 hours (5.882 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.97 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 76.07 percent
Total to Air: 19.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.22 7.02 1000
Water 23.6 360 1000
Soil 67.1 720 1000
Sediment 7.11 3.24e+003 0
Persistence Time: 266 hr