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CAS Number: 36231-13-7
SMILES : C2=CCC1=C(CCCC1)C2
CHEM :
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.711 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 94.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.781
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85.827 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-001 atm-m3/mole (2.00E+004 Pa-m3/mole)
Group Method: 9.74E-003 atm-m3/mole (9.87E+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: 2.626E-002 atm-m3/mole (2.661E+003 Pa-m3/mole)
VP: 0.711 mm Hg (source: MPBPVP)
WS: 4.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: 0.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.7508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4436
Biowin6 (MITI Non-Linear Model): 0.5317
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0310
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5908
BioHC Half-Life (days) : 38.9751
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 86.8 Pa (0.651 mm Hg)
Log Koa (Koawin est ): 3.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.46E-008
Octanol/air (Koa) model: 7.11E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-006
Mackay model : 2.76E-006
Octanol/air (Koa) model: 5.69E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 173.3917 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.740 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 140.000000 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 11.787 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.01E-006 (Junge-Pankow, Mackay avg)
5.69E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1544 L/kg (MCI method)
Log Koc: 3.189 (MCI method)
Koc : 6199 L/kg (Kow method)
Log Koc: 3.792 (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 = 2.549 (BCF = 353.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8840 days (HL = 7.657 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.130 (BCF = 1349)
Log BAF Arnot-Gobas method (upper trophic) = 3.154 (BAF = 1426)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 0.00974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.252 hours
Half-Life from Model Lake : 110.8 hours (4.617 days)
Removal In Wastewater Treatment:
Total removal: 85.42 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 34.51 percent
Total to Air: 50.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0716 0.173 1000
Water 27.1 360 1000
Soil 71.4 720 1000
Sediment 1.4 3.24e+003 0
Persistence Time: 230 hr