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CAS Num: 008006-77-7
SMILES : C=CCc1ccc(O)c(OC)c1
CHEM : Oils, pimenta
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.73
Log Kow (Exper. database match) = 2.27
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00948 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.26 (Mean VP of Antoine & Grain methods)
MP (exp database): -9.1 deg C
BP (exp database): 253.2 deg C
VP (exp database): 2.26E-02 mm Hg (3.01E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 754
log Kow used: 2.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2460 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 979.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.81E-008 atm-m3/mole (4.87E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.99E-06 atm-m3/mole (2.02E-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: 2.717E-006 atm-m3/mole (2.753E-001 Pa-m3/mole)
VP: 0.00948 mm Hg (source: MPBPVP)
WS: 754 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (exp database)
Log Kaw used: -4.090 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9718
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7597 (weeks )
Biowin4 (Primary Survey Model) : 3.6591 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4710
Biowin6 (MITI Non-Linear Model): 0.4843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3866
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): 3.01 Pa (0.0226 mm Hg)
Log Koa (Koawin est ): 6.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-007
Octanol/air (Koa) model: 5.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.6E-005
Mackay model : 7.96E-005
Octanol/air (Koa) model: 4.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9894 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.975 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.78E-005 (Junge-Pankow, Mackay avg)
4.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 682.8 L/kg (MCI method)
Log Koc: 2.834 (MCI method)
Koc : 253.2 L/kg (Kow method)
Log Koc: 2.403 (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 = 1.165 (BCF = 14.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0480 days (HL = 0.08954 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.078 (BCF = 11.96)
Log BAF Arnot-Gobas method (upper trophic) = 1.078 (BAF = 11.96)
log Kow used: 2.27 (expkow database)
Volatilization from Water:
Henry LC: 1.99E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 378.3 hours (15.76 days)
Half-Life from Model Lake : 4235 hours (176.4 days)
Removal In Wastewater Treatment:
Total removal: 2.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.49 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.336 3.37 1000
Water 24.9 360 1000
Soil 74.1 720 1000
Sediment 0.636 3.24e+003 0
Persistence Time: 461 hr