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CAS Number: 16933-12-3
SMILES : CC1(C2CC3C1(C3C2)C)CCCO
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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00143 (Modified Grain method)
VP (Pa, 25 deg C) : 0.19 (Modified Grain method)
Subcooled liquid VP: 0.00299 mm Hg (25 deg C, Mod-Grain method)
: 0.399 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 136.2
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.242 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.21E-006 atm-m3/mole (5.28E-001 Pa-m3/mole)
Group Method: 5.87E-007 atm-m3/mole (5.95E-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: 2.491E-006 atm-m3/mole (2.524E-001 Pa-m3/mole)
VP: 0.00143 mm Hg (source: MPBPVP)
WS: 136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -3.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.322
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4526
Biowin2 (Non-Linear Model) : 0.1324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5365 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4102 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6980
Biowin6 (MITI Non-Linear Model): 0.6306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0975
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): 0.399 Pa (0.00299 mm Hg)
Log Koa (Koawin est ): 7.322
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-006
Octanol/air (Koa) model: 5.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000272
Mackay model : 0.000602
Octanol/air (Koa) model: 0.000412
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3591 E-12 cm3/molecule-sec
Half-Life = 1.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.390 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000437 (Junge-Pankow, Mackay avg)
0.000412 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 305 L/kg (MCI method)
Log Koc: 2.484 (MCI method)
Koc : 340.9 L/kg (Kow method)
Log Koc: 2.533 (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 = 2.074 (BCF = 118.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0959 days (HL = 0.8018 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.293 (BCF = 196.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.293 (BAF = 196.3)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 5.87E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1341 hours (55.86 days)
Half-Life from Model Lake : 1.474E+004 hours (614.1 days)
Removal In Wastewater Treatment:
Total removal: 16.94 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.70 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.732 24.8 1000
Water 19.2 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.33 8.1e+003 0
Persistence Time: 1.08e+003 hr