This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000591-31-1
SMILES : O=Cc(cccc1OC)c1
CHEM : Benzaldehyde, 3-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) = 1.71
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): 0.0742 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.89 (Mean VP of Antoine & Grain methods)
BP (exp database): 231 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3010
log Kow used: 1.71 (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: 4.416E-006 atm-m3/mole (4.475E-001 Pa-m3/mole)
VP: 0.0742 mm Hg (source: MPBPVP)
WS: 3.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (exp database)
Log Kaw used: -4.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.199
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): 9.35 Pa (0.0701 mm Hg)
Log Koa (Koawin est ): 6.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 3.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.57E-005
Octanol/air (Koa) model: 3.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.6150 E-12 cm3/molecule-sec
Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.485 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.86E-005 (Junge-Pankow, Mackay avg)
3.11E-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 : 49.84 L/kg (Kow method)
Log Koc: 1.698 (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 = 0.795 (BCF = 6.241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3007 days (HL = 0.5004 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.778 (BCF = 5.993)
Log BAF Arnot-Gobas method (upper trophic) = 0.778 (BAF = 5.993)
log Kow used: 1.71 (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: 3.27 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 1.39 8.97 1000
Water 40.2 360 1000
Soil 58.4 720 1000
Sediment 0.0904 3.24e+003 0
Persistence Time: 339 hr