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CAS Number:
SMILES : CCCC=CC=CC(=O)O
CHEM :
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0126 (Modified Grain method)
VP (Pa, 25 deg C) : 1.67 (Modified Grain method)
Subcooled liquid VP: 0.0197 mm Hg (25 deg C, Mod-Grain method)
: 2.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1241
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1015.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-006 atm-m3/mole (1.02E-001 Pa-m3/mole)
Group Method: 1.20E-007 atm-m3/mole (1.21E-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: 1.873E-006 atm-m3/mole (1.898E-001 Pa-m3/mole)
VP: 0.0126 mm Hg (source: MPBPVP)
WS: 1.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -4.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.984
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8619
Biowin2 (Non-Linear Model) : 0.9708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5523 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3001 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6003
Biowin6 (MITI Non-Linear Model): 0.6470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3834
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): 2.63 Pa (0.0197 mm Hg)
Log Koa (Koawin est ): 6.984
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-006
Octanol/air (Koa) model: 2.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.13E-005
Mackay model : 9.14E-005
Octanol/air (Koa) model: 0.000189
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.6849 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.436 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
6.63E-005 (Junge-Pankow, Mackay avg)
0.000189 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.94 L/kg (MCI method)
Log Koc: 1.462 (MCI method)
Koc : 39.25 L/kg (Kow method)
Log Koc: 1.594 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0069 days (HL = 1.016 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.592 (BCF = 39.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.592 (BAF = 39.05)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 1.2E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5778 hours (240.7 days)
Half-Life from Model Lake : 6.313E+004 hours (2630 days)
Removal In Wastewater Treatment:
Total removal: 3.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 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 0.408 2.52 1000
Water 32.5 208 1000
Soil 67 416 1000
Sediment 0.0904 1.87e+003 0
Persistence Time: 271 hr