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CAS Number: 71477-77-5
SMILES : CC1CC(=CCC1C(CC=C)O)C
CHEM :
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00173 (Modified Grain method)
VP (Pa, 25 deg C) : 0.231 (Modified Grain method)
Subcooled liquid VP: 0.00173 mm Hg (25 deg C, Mod-Grain method)
: 0.231 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 51.57
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 127.92 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-005 atm-m3/mole (2.10E+000 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-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: 7.958E-006 atm-m3/mole (8.064E-001 Pa-m3/mole)
VP: 0.00173 mm Hg (source: MPBPVP)
WS: 51.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -3.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8204
Biowin2 (Non-Linear Model) : 0.8273
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9607 (weeks )
Biowin4 (Primary Survey Model) : 3.7171 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4256
Biowin6 (MITI Non-Linear Model): 0.2732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2146
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.231 Pa (0.00173 mm Hg)
Log Koa (Koawin est ): 7.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-005
Octanol/air (Koa) model: 4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00047
Mackay model : 0.00104
Octanol/air (Koa) model: 0.00032
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.9074 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.959 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000754 (Junge-Pankow, Mackay avg)
0.00032 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 306.4 L/kg (MCI method)
Log Koc: 2.486 (MCI method)
Koc : 636.2 L/kg (Kow method)
Log Koc: 2.804 (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 = 2.400 (BCF = 251 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1482 days (HL = 1.407 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.623 (BCF = 420.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.624 (BAF = 420.8)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 213.8 hours (8.91 days)
Half-Life from Model Lake : 2445 hours (101.9 days)
Removal In Wastewater Treatment:
Total removal: 36.94 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.44 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0509 0.47 1000
Water 25.8 360 1000
Soil 73.8 720 1000
Sediment 0.341 3.24e+003 0
Persistence Time: 450 hr