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CAS Number:
SMILES : CC=2CCC1C(C)(CCCC1(C)C)C=2
CHEM :
MOL FOR: C14 H24
MOL WT : 192.35
------------------------------ 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) = 6.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.104 (Modified Grain method)
VP (Pa, 25 deg C) : 13.8 (Modified Grain method)
Subcooled liquid VP: 0.109 mm Hg (25 deg C, Mod-Grain method)
: 14.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04574
log Kow used: 6.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21412 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 5.755E-001 atm-m3/mole (5.831E+004 Pa-m3/mole)
VP: 0.104 mm Hg (source: MPBPVP)
WS: 0.0457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2881
Biowin2 (Non-Linear Model) : 0.0403
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3499 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2633 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4003
Biowin6 (MITI Non-Linear Model): 0.2266
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6718
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.5312
BioHC Half-Life (days) : 339.8054
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 14.5 Pa (0.109 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-007
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-006
Mackay model : 1.65E-005
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.5546 E-12 cm3/molecule-sec
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.2E-005 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4736 L/kg (MCI method)
Log Koc: 3.675 (MCI method)
Koc : 3.728E+005 L/kg (Kow method)
Log Koc: 5.572 (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 = 3.903 (BCF = 7994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4805 days (HL = 30.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.764 (BCF = 5805)
Log BAF Arnot-Gobas method (upper trophic) = 5.447 (BAF = 2.797e+005)
log Kow used: 6.42 (estimated)
Volatilization from Water:
Henry LC: 0.575 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.417 hours
Half-Life from Model Lake : 131.7 hours (5.489 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.66 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 65.98 percent
Total to Air: 32.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.4 24.3 1000
Water 58.7 900 1000
Soil 11.6 1.8e+003 1000
Sediment 14.2 8.1e+003 0
Persistence Time: 142 hr