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CAS Number: 78204-62-3
SMILES : C=C1CCCC(C)(C)c2cc(C)ccc21
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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00311 (Modified Grain method)
VP (Pa, 25 deg C) : 0.415 (Modified Grain method)
Subcooled liquid VP: 0.00755 mm Hg (25 deg C, Mod-Grain method)
: 1.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1897
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35184 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.22E-003 atm-m3/mole (7.32E+002 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: 4.321E-003 atm-m3/mole (4.379E+002 Pa-m3/mole)
VP: 0.00311 mm Hg (source: MPBPVP)
WS: 0.19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: -0.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5229
Biowin2 (Non-Linear Model) : 0.2725
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4695 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3223
Biowin6 (MITI Non-Linear Model): 0.2001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8224
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0566
BioHC Half-Life (days) : 113.9181
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.01 Pa (0.00755 mm Hg)
Log Koa (Koawin est ): 6.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-006
Octanol/air (Koa) model: 1.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000108
Mackay model : 0.000238
Octanol/air (Koa) model: 0.000127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.3889 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.933 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.000173 (Junge-Pankow, Mackay avg)
0.000127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.784E+004 L/kg (MCI method)
Log Koc: 4.251 (MCI method)
Koc : 2.818E+005 L/kg (Kow method)
Log Koc: 5.450 (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 = 3.809 (BCF = 6443 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5167 days (HL = 32.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.828 (BCF = 6724)
Log BAF Arnot-Gobas method (upper trophic) = 5.422 (BAF = 2.641e+005)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 0.00722 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.559 hours
Half-Life from Model Lake : 135.7 hours (5.654 days)
Removal In Wastewater Treatment:
Total removal: 93.49 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 90.10 percent
Total to Air: 2.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.118 1.32 1000
Water 9.26 900 1000
Soil 81.9 1.8e+003 1000
Sediment 8.72 8.1e+003 0
Persistence Time: 896 hr