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CAS Num: 008014-17-3
SMILES : CC(C)=CCCC(C=C)(OC(=O)(C))C
CHEM : Oils, petitgrain
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.39
Log Kow (Exper. database match) = 3.93
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.5 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 220 deg C
VP (exp database): 1.11E-01 mm Hg (1.48E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.12
log Kow used: 3.93 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.617 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.76E+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: 1.682E-003 atm-m3/mole (1.704E+002 Pa-m3/mole)
VP: 0.131 mm Hg (source: MPBPVP)
WS: 20.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (exp database)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6648
Biowin6 (MITI Non-Linear Model): 0.6802
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1133
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): 14.8 Pa (0.111 mm Hg)
Log Koa (Koawin est ): 5.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-007
Octanol/air (Koa) model: 2.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-006
Mackay model : 1.62E-005
Octanol/air (Koa) model: 2.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.2433 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.104 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Fraction sorbed to airborne particulates (phi):
1.18E-005 (Junge-Pankow, Mackay avg)
2.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 432.4 L/kg (MCI method)
Log Koc: 2.636 (MCI method)
Koc : 1080 L/kg (Kow method)
Log Koc: 3.033 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.260 (BCF = 182 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4673 days (HL = 0.3409 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.096 (BCF = 124.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.7)
log Kow used: 3.93 (expkow database)
Volatilization from Water:
Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.901 hours
Half-Life from Model Lake : 138.2 hours (5.759 days)
Removal In Wastewater Treatment:
Total removal: 54.06 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 22.37 percent
Total to Air: 31.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.13 0.494 1000
Water 21.6 900 1000
Soil 77.8 1.8e+003 1000
Sediment 0.518 8.1e+003 0
Persistence Time: 398 hr