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CAS Number: 623-27-8
SMILES : O=Cc(ccc(c1)C(=O))c1
CHEM : 1,4-Benzenedicarboxaldehyde
MOL FOR: C8 H6 O2
MOL WT : 134.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00402 (Modified Grain method)
VP (Pa, 25 deg C) : 0.535 (Modified Grain method)
MP (exp database): 117 deg C
BP (exp database): 246 deg C
Subcooled liquid VP: 0.0327 mm Hg (25 deg C, Mod-Grain method)
: 4.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5346
log Kow used: 1.43 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18275 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Poly)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.35E-008 atm-m3/mole (3.39E-003 Pa-m3/mole)
Group Method: 1.47E-007 atm-m3/mole (1.49E-002 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: 1.327E-007 atm-m3/mole (1.345E-002 Pa-m3/mole)
VP: 0.00402 mm Hg (source: MPBPVP)
WS: 5.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.43 (KowWin est)
Log Kaw used: -5.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2529
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9474 (weeks )
Biowin4 (Primary Survey Model) : 4.0475 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1687
Biowin6 (MITI Non-Linear Model): 0.9903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6995
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): 4.36 Pa (0.0327 mm Hg)
Log Koa (Koawin est ): 7.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-007
Octanol/air (Koa) model: 4.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.49E-005
Mackay model : 5.5E-005
Octanol/air (Koa) model: 0.000385
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.0817 E-12 cm3/molecule-sec
Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.766 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.99E-005 (Junge-Pankow, Mackay avg)
0.000385 (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 : 18.09 L/kg (Kow method)
Log Koc: 1.258 (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 v3.01):
Log BCF from regression-based method = 0.609 (BCF = 4.063 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3116 days (HL = 0.488 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.554 (BCF = 3.58)
Log BAF Arnot-Gobas method (upper trophic) = 0.554 (BAF = 3.58)
log Kow used: 1.43 (estimated)
Volatilization from Water:
Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4614 hours (192.3 days)
Half-Life from Model Lake : 5.043E+004 hours (2101 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.706 7.53 1000
Water 37.8 360 1000
Soil 61.4 720 1000
Sediment 0.085 3.24e+003 0
Persistence Time: 414 hr