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CAS Num: 000579-60-2
SMILES : C=CCc1c(O)cccc1OC
CHEM :
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) = 2.99
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): 0.00505 (Modified Grain method)
VP (Pa, 25 deg C) : 0.673 (Modified Grain method)
BP (exp database): 250.5 deg C
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 700.2
log Kow used: 2.99 (estimated)
no-melting pt equation used
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
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.558E-006 atm-m3/mole (1.579E-001 Pa-m3/mole)
VP: 0.00505 mm Hg (source: MPBPVP)
WS: 700 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (KowWin est)
Log Kaw used: -5.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.696
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): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 8.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 0.000122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 0.00966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 228.2036 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.562 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):
0.000121 (Junge-Pankow, Mackay avg)
0.00966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 696.7 L/kg (MCI method)
Log Koc: 2.843 (MCI method)
Koc : 633.5 L/kg (Kow method)
Log Koc: 2.802 (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 = 1.638 (BCF = 43.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8277 days (HL = 0.1487 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.92)
log Kow used: 2.99 (estimated)
Volatilization from Water:
Henry LC: 4.81E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.56E+004 hours (650 days)
Half-Life from Model Lake : 1.703E+005 hours (7095 days)
Removal In Wastewater Treatment:
Total removal: 5.61 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.48 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0973 1.07 1000
Water 24.1 360 1000
Soil 75.2 720 1000
Sediment 0.624 3.24e+003 0
Persistence Time: 484 hr