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 Number: 57897-70-8
SMILES : Cc1cccc2c1oc(c2)C=O
CHEM :
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0023 (Modified Grain method)
VP (Pa, 25 deg C) : 0.306 (Modified Grain method)
Subcooled liquid VP: 0.00571 mm Hg (25 deg C, Mod-Grain method)
: 0.762 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 448.9
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 446.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-006 atm-m3/mole (1.46E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.080E-006 atm-m3/mole (1.094E-001 Pa-m3/mole)
VP: 0.0023 mm Hg (source: MPBPVP)
WS: 449 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -4.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0106
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7927 (weeks )
Biowin4 (Primary Survey Model) : 3.7448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7214
Biowin6 (MITI Non-Linear Model): 0.8074
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): 0.761 Pa (0.00571 mm Hg)
Log Koa (Koawin est ): 6.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E-006
Octanol/air (Koa) model: 1.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000142
Mackay model : 0.000315
Octanol/air (Koa) model: 0.000121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.2849 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.898 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000229 (Junge-Pankow, Mackay avg)
0.000121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 105.5 L/kg (MCI method)
Log Koc: 2.023 (MCI method)
Koc : 129.4 L/kg (Kow method)
Log Koc: 2.112 (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 = 1.353 (BCF = 22.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6944 days (HL = 0.2021 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.405 (BCF = 25.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.405 (BAF = 25.39)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 1.44E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 515.9 hours (21.49 days)
Half-Life from Model Lake : 5734 hours (238.9 days)
Removal In Wastewater Treatment:
Total removal: 3.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.585 5.8 1000
Water 27.9 360 1000
Soil 71.4 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 442 hr