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CAS Number: 928-67-6
SMILES : CC(=C)CC=CC(=C)C
CHEM :
MOL FOR: C9 H14
MOL WT : 122.21
------------------------------ 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) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 133.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -76.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.38E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.139
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.03 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-001 atm-m3/mole (3.99E+004 Pa-m3/mole)
Group Method: 6.74E-002 atm-m3/mole (6.83E+003 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: 3.223E-001 atm-m3/mole (3.266E+004 Pa-m3/mole)
VP: 10.3 mm Hg (source: MPBPVP)
WS: 5.14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: 1.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.183
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6894
Biowin2 (Non-Linear Model) : 0.7813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9291 (weeks )
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4359
Biowin6 (MITI Non-Linear Model): 0.4102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2618
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3226
BioHC Half-Life (days) : 2.1017
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.28E+003 Pa (9.59 mm Hg)
Log Koa (Koawin est ): 3.183
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-009
Octanol/air (Koa) model: 3.74E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.47E-008
Mackay model : 1.88E-007
Octanol/air (Koa) model: 2.99E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 194.6060 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.660 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.200001 E-17 cm3/molecule-sec
Half-Life = 0.060 Days (at 7E11 mol/cm3)
Half-Life = 1.432 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.36E-007 (Junge-Pankow, Mackay avg)
2.99E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 563.2 L/kg (MCI method)
Log Koc: 2.751 (MCI method)
Koc : 6452 L/kg (Kow method)
Log Koc: 3.810 (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 = 2.561 (BCF = 363.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6050 days (HL = 4.027 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.999 (BCF = 997.9)
Log BAF Arnot-Gobas method (upper trophic) = 3.007 (BAF = 1017)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.0674 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.138 hours
Half-Life from Model Lake : 105.1 hours (4.379 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.20 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 30.74 percent
Total to Air: 66.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.982 0.687 1000
Water 76.7 360 1000
Soil 20.6 720 1000
Sediment 1.66 3.24e+003 0
Persistence Time: 80.3 hr