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CAS Number: 81677-78-3
SMILES : CCCC=Cc1ccco1
CHEM :
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.877 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.09
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 119.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.62E-003 atm-m3/mole (7.72E+002 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: 2.415E-003 atm-m3/mole (2.447E+002 Pa-m3/mole)
VP: 0.877 mm Hg (source: MPBPVP)
WS: 65.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -0.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7911
Biowin2 (Non-Linear Model) : 0.9487
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1965 (weeks )
Biowin4 (Primary Survey Model) : 3.9203 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4432
Biowin6 (MITI Non-Linear Model): 0.4725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0574
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 106 Pa (0.798 mm Hg)
Log Koa (Koawin est ): 4.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-008
Octanol/air (Koa) model: 3.61E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-006
Mackay model : 2.26E-006
Octanol/air (Koa) model: 2.88E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.9412 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.5412 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.64E-006 (Junge-Pankow, Mackay avg)
2.88E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 1500 L/kg (Kow method)
Log Koc: 3.176 (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 = 2.081 (BCF = 120.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2057 days (HL = 1.606 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.449 (BCF = 281.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 281.3)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.00762 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.281 hours
Half-Life from Model Lake : 111.8 hours (4.659 days)
Removal In Wastewater Treatment:
Total removal: 77.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 11.44 percent
Total to Air: 65.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.581 1.6 1000
Water 25.1 360 1000
Soil 73 720 1000
Sediment 1.26 3.24e+003 0
Persistence Time: 249 hr