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CAS Num: 000120-25-2
SMILES : O=Cc(ccc(OCC)c1OC)c1
CHEM : Benzaldehyde, 4-ethoxy-3-methoxy-
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 1.85
Log Kow (Exper. database match) = 1.63
Exper. Ref: JIN,LJ ET AL. (1998)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 274.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00313 (Modified Grain method)
VP (Pa, 25 deg C) : 0.417 (Modified Grain method)
MP (exp database): 64.5 deg C
Subcooled liquid VP: 0.00732 mm Hg (25 deg C, Mod-Grain method)
: 0.977 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2228
log Kow used: 1.63 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1160 mg/L (25 deg C)
Exper. Ref: JIN,LJ ET AL. (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 559.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.24E-008 atm-m3/mole (6.32E-003 Pa-m3/mole)
Group Method: 2.50E-005 atm-m3/mole (2.54E+000 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: 3.331E-007 atm-m3/mole (3.375E-002 Pa-m3/mole)
VP: 0.00313 mm Hg (source: MPBPVP)
WS: 2.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (exp database)
Log Kaw used: -5.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.223
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2102
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7070 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9386 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0528
Biowin6 (MITI Non-Linear Model): 0.9718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8952
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): 0.976 Pa (0.00732 mm Hg)
Log Koa (Koawin est ): 7.223
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-006
Octanol/air (Koa) model: 4.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000111
Mackay model : 0.000246
Octanol/air (Koa) model: 0.000328
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3160 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.853 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000178 (Junge-Pankow, Mackay avg)
0.000328 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 51.2 L/kg (Kow method)
Log Koc: 1.709 (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 = 0.742 (BCF = 5.527 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5047 days (HL = 0.3128 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.698 (BCF = 4.989)
Log BAF Arnot-Gobas method (upper trophic) = 0.698 (BAF = 4.989)
log Kow used: 1.63 (expkow database)
Volatilization from Water:
Henry LC: 2.5E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 32.81 hours (1.367 days)
Half-Life from Model Lake : 470.5 hours (19.6 days)
Removal In Wastewater Treatment:
Total removal: 3.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 1.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.872 7.7 1000
Water 43.9 900 1000
Soil 55.1 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 537 hr