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CAS Num: 000620-17-7
SMILES : Oc1cc(CC)ccc1
CHEM : Phenol, 3-ethyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 2.55
Log Kow (Exper. database match) = 2.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0687 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.15 (Mean VP of Antoine & Grain methods)
MP (exp database): -4 deg C
BP (exp database): 218.4 deg C
VP (exp database): 5.00E-02 mm Hg (6.67E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3342
log Kow used: 2.40 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5156.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-007 atm-m3/mole (8.32E-002 Pa-m3/mole)
Group Method: 1.09E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)
Exper Database: 6.28E-07 atm-m3/mole (6.36E-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: 3.304E-006 atm-m3/mole (3.348E-001 Pa-m3/mole)
VP: 0.0687 mm Hg (source: MPBPVP)
WS: 3.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (exp database)
Log Kaw used: -4.590 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8599
Biowin2 (Non-Linear Model) : 0.9405
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9107 (weeks )
Biowin4 (Primary Survey Model) : 3.6426 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3905
Biowin6 (MITI Non-Linear Model): 0.4657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3337
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): 6.67 Pa (0.05 mm Hg)
Log Koa (Koawin est ): 6.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-007
Octanol/air (Koa) model: 2.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-005
Mackay model : 3.6E-005
Octanol/air (Koa) model: 0.000192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.0546 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.61E-005 (Junge-Pankow, Mackay avg)
0.000192 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 573 L/kg (MCI method)
Log Koc: 2.758 (MCI method)
Koc : 262.7 L/kg (Kow method)
Log Koc: 2.419 (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 = 1.251 (BCF = 17.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8610 days (HL = 0.1377 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.238 (BCF = 17.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.238 (BAF = 17.29)
log Kow used: 2.40 (expkow database)
Volatilization from Water:
Henry LC: 6.28E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1032 hours (42.98 days)
Half-Life from Model Lake : 1.135E+004 hours (472.8 days)
Removal In Wastewater Treatment:
Total removal: 2.88 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.299 3.06 1000
Water 25 360 1000
Soil 74.2 720 1000
Sediment 0.55 3.24e+003 0
Persistence Time: 464 hr