SMILES : O(Cc(cccc1)c1)CC
CHEM : Benzene, (ethoxymethyl)-
CAS NUM: 000539-30-0
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.27
Log Kow (Exper. database match) = 2.16
Exper. Ref: Sangster (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 191.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods)
BP (exp database): 186 deg C
VP (exp database): 9.25E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1242
log Kow used: 2.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1105.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.24E-005 atm-m3/mole
Group Method: 8.68E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.040E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (exp database)
Log Kaw used: -2.423 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4634
Biowin2 (Non-Linear Model) : 0.3646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9115 (weeks )
Biowin4 (Primary Survey Model) : 3.6464 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3437
Biowin6 (MITI Non-Linear Model): 0.3570
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2589
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): 123 Pa (0.925 mm Hg)
Log Koa (Koawin est ): 4.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E-008
Octanol/air (Koa) model: 9.4E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.79E-007
Mackay model : 1.95E-006
Octanol/air (Koa) model: 7.52E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.7159 E-12 cm3/molecule-sec
Half-Life = 0.640 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.678 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.41E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 95.84
Log Koc: 1.982
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.963 (BCF = 9.188)
log Kow used: 2.16 (expkow database)
Volatilization from Water:
Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 121.5 hours (5.062 days)
Half-Life from Model Lake : 969.6 hours (40.4 days)
Removal In Wastewater Treatment:
Total removal: 2.90 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.52 15.4 1000
Water 29.8 360 1000
Soil 68.6 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 422 hr