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CAS Num: 020920-83-6
SMILES : O(Cc(c(O)ccc1)c1)CC
CHEM : Phenol, 2-(ethoxymethyl)-
MOL FOR: C9 H12 O2
MOL WT : 152.19
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 248.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00765 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02 (Modified Grain method)
Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method)
: 1.62 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8422
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35103 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.61E-009 atm-m3/mole (9.74E-004 Pa-m3/mole)
Group Method: 1.07E-009 atm-m3/mole (1.08E-004 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: 1.819E-007 atm-m3/mole (1.843E-002 Pa-m3/mole)
VP: 0.00765 mm Hg (source: MPBPVP)
WS: 8.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -6.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4435
Biowin2 (Non-Linear Model) : 0.1580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9106 (weeks )
Biowin4 (Primary Survey Model) : 3.6581 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3521
Biowin6 (MITI Non-Linear Model): 0.3358
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2169
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): 1.63 Pa (0.0122 mm Hg)
Log Koa (Koawin est ): 8.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-006
Octanol/air (Koa) model: 3.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-005
Mackay model : 0.000148
Octanol/air (Koa) model: 0.00307
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.6140 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.440 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000107 (Junge-Pankow, Mackay avg)
0.00307 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 261 L/kg (MCI method)
Log Koc: 2.417 (MCI method)
Koc : 98.05 L/kg (Kow method)
Log Koc: 1.991 (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 = 0.845 (BCF = 7.002 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3039 days (HL = 0.04967 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.653 (BCF = 4.5)
Log BAF Arnot-Gobas method (upper trophic) = 0.653 (BAF = 4.5)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 1.07E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.75E+005 hours (2.813E+004 days)
Half-Life from Model Lake : 7.364E+006 hours (3.068E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 0.0183 4.88 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.207 3.24e+003 0
Persistence Time: 748 hr