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: 008013-76-1
SMILES : c1cccc(C(=O))c1
CHEM : Oils, bitter almond
MOL FOR: C7 H6 O1
MOL WT : 106.13
------------------------------ 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) = 1.71
Log Kow (Exper. database match) = 1.48
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 181.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 135 (Mean VP of Antoine & Grain methods)
MP (exp database): -26 deg C
BP (exp database): 179.0 deg C
VP (exp database): 1.27E+00 mm Hg (1.69E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6100
log Kow used: 1.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6950 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5128.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+000 Pa-m3/mole)
Exper Database: 2.67E-05 atm-m3/mole (2.71E+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: 2.312E-005 atm-m3/mole (2.343E+000 Pa-m3/mole)
VP: 1.01 mm Hg (source: MPBPVP)
WS: 6.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (exp database)
Log Kaw used: -2.962 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1097
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0090 (weeks )
Biowin4 (Primary Survey Model) : 3.8962 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8489
Biowin6 (MITI Non-Linear Model): 0.9430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6997
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): 169 Pa (1.27 mm Hg)
Log Koa (Koawin est ): 4.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-008
Octanol/air (Koa) model: 6.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-007
Mackay model : 1.42E-006
Octanol/air (Koa) model: 5.43E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.8670 E-12 cm3/molecule-sec
Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.184 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.03E-006 (Junge-Pankow, Mackay avg)
5.43E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.09 L/kg (MCI method)
Log Koc: 1.045 (MCI method)
Koc : 32.69 L/kg (Kow method)
Log Koc: 1.514 (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 = 0.644 (BCF = 4.401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8069 days (HL = 0.156 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.552 (BCF = 3.566)
Log BAF Arnot-Gobas method (upper trophic) = 0.552 (BAF = 3.566)
log Kow used: 1.48 (expkow database)
Volatilization from Water:
Henry LC: 2.67E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 23.64 hours
Half-Life from Model Lake : 344.3 hours (14.35 days)
Removal In Wastewater Treatment:
Total removal: 3.39 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.72 19.9 1000
Water 39.2 360 1000
Soil 58 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 342 hr