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CAS Num: 000120-14-9
SMILES : O=Cc(ccc(OC)c1OC)c1
CHEM : Benzaldehyde, 3,4-dimethoxy-
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 1.36
Log Kow (Exper. database match) = 1.22
Exper. Ref: BAZACO,JF & COCA,CM (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00365 (Modified Grain method)
VP (Pa, 25 deg C) : 0.487 (Modified Grain method)
MP (exp database): 43 deg C
BP (exp database): 281 deg C
Subcooled liquid VP: 0.00532 mm Hg (25 deg C, Mod-Grain method)
: 0.709 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5820
log Kow used: 1.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6320 mg/L (25 deg C)
Exper. Ref: JIN,LJ ET AL. (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1778.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-008 atm-m3/mole (4.76E-003 Pa-m3/mole)
Group Method: 1.86E-005 atm-m3/mole (1.88E+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: 1.371E-007 atm-m3/mole (1.389E-002 Pa-m3/mole)
VP: 0.00365 mm Hg (source: MPBPVP)
WS: 5.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (exp database)
Log Kaw used: -5.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2169
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9589 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0451
Biowin6 (MITI Non-Linear Model): 0.9712
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8692
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): 0.709 Pa (0.00532 mm Hg)
Log Koa (Koawin est ): 6.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-006
Octanol/air (Koa) model: 2.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000153
Mackay model : 0.000338
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.9722 E-12 cm3/molecule-sec
Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000245 (Junge-Pankow, Mackay avg)
0.000169 (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 : 30.37 L/kg (Kow method)
Log Koc: 1.482 (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 = 0.472 (BCF = 2.965 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6189 days (HL = 0.2405 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.394 (BCF = 2.476)
Log BAF Arnot-Gobas method (upper trophic) = 0.394 (BAF = 2.476)
log Kow used: 1.22 (expkow database)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.89 hours (1.746 days)
Half-Life from Model Lake : 565.1 hours (23.55 days)
Removal In Wastewater Treatment:
Total removal: 2.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.928 9.18 1000
Water 43.8 900 1000
Soil 55.1 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 561 hr