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CAS Num: 000620-23-5
SMILES : O=Cc(cccc1C)c1
CHEM : Benzaldehyde, 3-methyl-
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 201.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.379 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 50.6 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 199 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1183
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1732 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-005 atm-m3/mole (1.50E+000 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+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: 5.065E-005 atm-m3/mole (5.132E+000 Pa-m3/mole)
VP: 0.379 mm Hg (source: MPBPVP)
WS: 1.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -3.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0296
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8811 (weeks )
Biowin4 (Primary Survey Model) : 3.8025 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8404
Biowin6 (MITI Non-Linear Model): 0.9301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2052
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): 46.3 Pa (0.347 mm Hg)
Log Koa (Koawin est ): 5.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-008
Octanol/air (Koa) model: 7.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-006
Mackay model : 5.19E-006
Octanol/air (Koa) model: 5.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5959 E-12 cm3/molecule-sec
Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.550 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.76E-006 (Junge-Pankow, Mackay avg)
5.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.79 L/kg (MCI method)
Log Koc: 1.250 (MCI method)
Koc : 88.29 L/kg (Kow method)
Log Koc: 1.946 (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 = 1.156 (BCF = 14.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1762 days (HL = 0.6665 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.265 (BCF = 18.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.265 (BAF = 18.39)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.44 hours
Half-Life from Model Lake : 336.7 hours (14.03 days)
Removal In Wastewater Treatment:
Total removal: 4.15 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.44 percent
Total to Air: 1.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 13.1 1000
Water 36.5 360 1000
Soil 61.5 720 1000
Sediment 0.0941 3.24e+003 0
Persistence Time: 352 hr