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CAS Num: 000135-02-4
SMILES : O=Cc(c(OC)ccc1)c1
CHEM : Benzaldehyde, 2-methoxy-
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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
Log Kow (Exper. database match) = 1.72
Exper. Ref: BAZACO,JF & COCA,CM (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0286 (Modified Grain method)
VP (Pa, 25 deg C) : 3.82 (Modified Grain method)
MP (exp database): 37.5 deg C
BP (exp database): 243.5 deg C
Subcooled liquid VP: 0.0371 mm Hg (25 deg C, Mod-Grain method)
: 4.95 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2951
log Kow used: 1.72 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3096.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.94E-007 atm-m3/mole (8.05E-002 Pa-m3/mole)
Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 1.736E-006 atm-m3/mole (1.759E-001 Pa-m3/mole)
VP: 0.0286 mm Hg (source: MPBPVP)
WS: 2.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (exp database)
Log Kaw used: -4.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.209
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0993
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8625 (weeks )
Biowin4 (Primary Survey Model) : 3.9251 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9470
Biowin6 (MITI Non-Linear Model): 0.9594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6754
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.95 Pa (0.0371 mm Hg)
Log Koa (Koawin est ): 6.209
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.06E-007
Octanol/air (Koa) model: 3.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.19E-005
Mackay model : 4.85E-005
Octanol/air (Koa) model: 3.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.7890 E-12 cm3/molecule-sec
Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.52E-005 (Junge-Pankow, Mackay avg)
3.18E-005 (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 : 50.48 L/kg (Kow method)
Log Koc: 1.703 (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 = 0.802 (BCF = 6.337 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2976 days (HL = 0.504 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.111)
Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.111)
log Kow used: 1.72 (expkow database)
Volatilization from Water:
Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 31.15 hours (1.298 days)
Half-Life from Model Lake : 437.7 hours (18.24 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.58 10.4 1000
Water 40.1 360 1000
Soil 58.2 720 1000
Sediment 0.0903 3.24e+003 0
Persistence Time: 340 hr