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CAS Num: 000483-78-3
SMILES : c(cc(c(cc1)C)c2c1C(C)C)c(c2)C
CHEM : Cadalene
MOL FOR: C15 H18
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00112 (Modified Grain method)
VP (Pa, 25 deg C) : 0.149 (Modified Grain method)
BP (exp database): 294 deg C
Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
: 0.358 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5822
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22588 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-003 atm-m3/mole (1.26E+002 Pa-m3/mole)
Group Method: 9.74E-004 atm-m3/mole (9.87E+001 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: 5.020E-004 atm-m3/mole (5.086E+001 Pa-m3/mole)
VP: 0.00112 mm Hg (source: MPBPVP)
WS: 0.582 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -1.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8171
Biowin2 (Non-Linear Model) : 0.8726
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5364 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3560 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2372
Biowin6 (MITI Non-Linear Model): 0.1567
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6251
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5220
BioHC Half-Life (days) : 33.2674
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 7.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 2.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.000202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.3441 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.075 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000487 (Junge-Pankow, Mackay avg)
0.000202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 9.204E+004 L/kg (Kow method)
Log Koc: 4.964 (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 v3.00):
Log BCF from regression-based method = 3.441 (BCF = 2759 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7076 days (HL = 5.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.249 (BCF = 1775)
Log BAF Arnot-Gobas method (upper trophic) = 3.457 (BAF = 2865)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.283 hours
Half-Life from Model Lake : 143 hours (5.958 days)
Removal In Wastewater Treatment:
Total removal: 90.82 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 88.63 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.148 2.15 1000
Water 8.54 900 1000
Soil 81.8 1.8e+003 1000
Sediment 9.5 8.1e+003 0
Persistence Time: 1.03e+003 hr