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CAS Number: 1687-61-2
SMILES : c(cc(c1O)CC)c(c1)C
CHEM : PHENOL, 2-ETHYL-5-METHYL-
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.027 (Modified Grain method)
VP (Pa, 25 deg C) : 3.6 (Modified Grain method)
Subcooled liquid VP: 0.0343 mm Hg (25 deg C, Mod-Grain method)
: 4.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 745.7
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1714.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.06E-007 atm-m3/mole (9.18E-002 Pa-m3/mole)
Group Method: 1.17E-006 atm-m3/mole (1.19E-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: 6.489E-006 atm-m3/mole (6.575E-001 Pa-m3/mole)
VP: 0.027 mm Hg (source: MPBPVP)
WS: 746 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -4.431 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9079
Biowin2 (Non-Linear Model) : 0.9584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8049 (weeks )
Biowin4 (Primary Survey Model) : 3.5539 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3820
Biowin6 (MITI Non-Linear Model): 0.4121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0574
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): 4.57 Pa (0.0343 mm Hg)
Log Koa (Koawin est ): 7.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.56E-007
Octanol/air (Koa) model: 8.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.37E-005
Mackay model : 5.25E-005
Octanol/air (Koa) model: 0.000667
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.3759 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.195 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.81E-005 (Junge-Pankow, Mackay avg)
0.000667 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 938.1 L/kg (MCI method)
Log Koc: 2.972 (MCI method)
Koc : 640.7 L/kg (Kow method)
Log Koc: 2.807 (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 = 1.711 (BCF = 51.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8578 days (HL = 0.1387 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.600 (BCF = 39.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.600 (BAF = 39.85)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 585.2 hours (24.38 days)
Half-Life from Model Lake : 6482 hours (270.1 days)
Removal In Wastewater Treatment:
Total removal: 6.70 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 0.239 2.39 1000
Water 24.8 360 1000
Soil 74.2 720 1000
Sediment 0.828 3.24e+003 0
Persistence Time: 464 hr