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CAS Number: 20129-39-9
SMILES : CC1=Cc2c(ccc(c2CC1)C)C(C)C
CHEM :
MOL FOR: C15 H20
MOL WT : 200.33
------------------------------ 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) = 6.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0026 (Modified Grain method)
VP (Pa, 25 deg C) : 0.347 (Modified Grain method)
Subcooled liquid VP: 0.00532 mm Hg (25 deg C, Mod-Grain method)
: 0.71 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1841
log Kow used: 6.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32729 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.09E-003 atm-m3/mole (7.18E+002 Pa-m3/mole)
Group Method: 1.62E-003 atm-m3/mole (1.64E+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: 3.723E-003 atm-m3/mole (3.772E+002 Pa-m3/mole)
VP: 0.0026 mm Hg (source: MPBPVP)
WS: 0.184 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.29 (KowWin est)
Log Kaw used: -0.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8162
Biowin2 (Non-Linear Model) : 0.8694
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5319 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1358
Biowin6 (MITI Non-Linear Model): 0.0954
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3620
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8548
BioHC Half-Life (days) : 71.5887
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.709 Pa (0.00532 mm Hg)
Log Koa (Koawin est ): 6.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-006
Octanol/air (Koa) model: 1.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000153
Mackay model : 0.000338
Octanol/air (Koa) model: 0.000132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.9919 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.222 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.000245 (Junge-Pankow, Mackay avg)
0.000132 (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 : 2.875E+005 L/kg (Kow method)
Log Koc: 5.459 (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 = 3.819 (BCF = 6594 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0639 days (HL = 11.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.474 (BCF = 2980)
Log BAF Arnot-Gobas method (upper trophic) = 4.478 (BAF = 3.004e+004)
log Kow used: 6.29 (estimated)
Volatilization from Water:
Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.956 hours
Half-Life from Model Lake : 140 hours (5.834 days)
Removal In Wastewater Treatment:
Total removal: 93.17 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.76 percent
Total to Air: 0.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0201 0.275 1000
Water 8.65 900 1000
Soil 82.3 1.8e+003 1000
Sediment 9.02 8.1e+003 0
Persistence Time: 1.01e+003 hr