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CAS Num: 008023-83-4
SMILES : c1c(O)ccc(CCC)c1
CHEM : Oils, castoreum
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 3.04
Log Kow (Exper. database match) = 3.20
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0309 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.13 (Mean VP of Antoine & Grain methods)
MP (exp database): 22 deg C
BP (exp database): 232.6 deg C
VP (exp database): 3.75E-02 mm Hg (5.00E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 610.7
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1280 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1669.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-006 atm-m3/mole (1.10E-001 Pa-m3/mole)
Group Method: 1.54E-006 atm-m3/mole (1.56E-001 Pa-m3/mole)
Exper Database: 1.14E-06 atm-m3/mole (1.16E-001 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: 9.068E-006 atm-m3/mole (9.188E-001 Pa-m3/mole)
VP: 0.0309 mm Hg (source: MPBPVP)
WS: 611 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -4.332 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9283
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8797 (weeks )
Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3982
Biowin6 (MITI Non-Linear Model): 0.4718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3597
Ready Biodegradability Prediction: NO
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 Pa (0.0375 mm Hg)
Log Koa (Koawin est ): 7.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E-007
Octanol/air (Koa) model: 8.36E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.17E-005
Mackay model : 4.8E-005
Octanol/air (Koa) model: 0.000668
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.2081 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.971 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.48E-005 (Junge-Pankow, Mackay avg)
0.000668 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1044 L/kg (MCI method)
Log Koc: 3.019 (MCI method)
Koc : 727.7 L/kg (Kow method)
Log Koc: 2.862 (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 = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6269 days (HL = 0.2361 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.790 (BCF = 61.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.790 (BAF = 61.66)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 600.6 hours (25.02 days)
Half-Life from Model Lake : 6649 hours (277.1 days)
Removal In Wastewater Treatment:
Total removal: 7.86 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.65 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.552 5.94 1000
Water 24.5 360 1000
Soil 74.1 720 1000
Sediment 0.899 3.24e+003 0
Persistence Time: 470 hr