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CAS Number: 18454-88-1
SMILES : CCC1=CC2=C(CC=C2C)C(=CC1)C
CHEM :
MOL FOR: C14 H18
MOL WT : 186.30
------------------------------ 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) = 6.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0096 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28 (Modified Grain method)
Subcooled liquid VP: 0.0187 mm Hg (25 deg C, Mod-Grain method)
: 2.49 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09737
log Kow used: 6.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7549 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-001 atm-m3/mole (4.28E+004 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: 2.417E-002 atm-m3/mole (2.449E+003 Pa-m3/mole)
VP: 0.0096 mm Hg (source: MPBPVP)
WS: 0.0974 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.07 (KowWin est)
Log Kaw used: 1.237 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6589
Biowin2 (Non-Linear Model) : 0.5898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7875 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2666
Biowin6 (MITI Non-Linear Model): 0.1411
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1628
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0048
BioHC Half-Life (days) : 10.1119
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.49 Pa (0.0187 mm Hg)
Log Koa (Koawin est ): 4.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-006
Octanol/air (Koa) model: 1.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.35E-005
Mackay model : 9.62E-005
Octanol/air (Koa) model: 1.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 325.6607 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.648 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 237.233749 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 6.956 Min
Fraction sorbed to airborne particulates (phi):
6.99E-005 (Junge-Pankow, Mackay avg)
1.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.267E+004 L/kg (MCI method)
Log Koc: 4.103 (MCI method)
Koc : 1.852E+005 L/kg (Kow method)
Log Koc: 5.268 (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 = 3.673 (BCF = 4705 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7473 days (HL = 55.88 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.000 (BCF = 9998)
Log BAF Arnot-Gobas method (upper trophic) = 5.636 (BAF = 4.329e+005)
log Kow used: 6.07 (estimated)
Volatilization from Water:
Henry LC: 0.422 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.395 hours
Half-Life from Model Lake : 129.7 hours (5.403 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.98 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 63.10 percent
Total to Air: 35.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0818 0.101 1000
Water 46.1 360 1000
Soil 37.5 720 1000
Sediment 16.3 3.24e+003 0
Persistence Time: 136 hr